REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1prc_1_C DATA FIRST_RESID 1 DATA SEQUENCE CFEPPPATTT QTGFRGLSMG EVLHPATVKA KKERDAQYPP ALAAVKAEGP DATA SEQUENCE PVSQVYKNVK VLGNLTEAEF LRTMTAITEW VSPQEGCTYC HDENNLASEA DATA SEQUENCE KYPYVVARRM LEMTRAINTN WTQHVAQTGV TCYTCHRGTP LPPYVRYLEP DATA SEQUENCE TLPLNNRETP THVERVETRS GYVVRLAKYT AYSALNYDPF TMFLANDKRQ DATA SEQUENCE VRVVPQTALP LVGVSRGKER RPLSDAYATF ALMMSISDSL GTNCTFCHNA DATA SEQUENCE QTFESWGKKS TPQRAIAWWG IRMVRDLNMN YLAPLNASLP ASRLGRQGEA DATA SEQUENCE PQADCRTCHQ GVTKPLFGAS RLKDYPELGP IKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.785 174.990 -0.342 0.000 1.270 1 C CA 0.000 58.915 59.018 -0.172 0.000 1.963 1 C CB 0.000 27.697 27.740 -0.072 0.000 2.134 2 F N 1.916 121.830 119.950 -0.059 0.000 2.577 2 F HA 0.561 5.088 4.527 -0.000 0.000 0.318 2 F C -0.104 175.629 175.800 -0.112 0.000 1.065 2 F CA -0.473 57.481 58.000 -0.077 0.000 0.929 2 F CB 1.065 40.033 39.000 -0.054 0.000 1.237 2 F HN 0.001 nan 8.300 nan 0.000 0.468 3 E N 2.542 122.748 120.200 0.009 0.000 2.214 3 E HA 0.471 4.821 4.350 -0.000 0.000 0.274 3 E C -2.515 174.041 176.600 -0.073 0.000 0.977 3 E CA -1.949 54.322 56.400 -0.215 0.000 0.827 3 E CB 1.054 30.342 29.700 -0.687 0.000 1.130 3 E HN 0.206 nan 8.360 nan 0.000 0.394 4 P HA 0.341 nan 4.420 nan 0.000 0.290 4 P C -2.569 174.822 177.300 0.151 0.000 1.283 4 P CA -1.852 61.304 63.100 0.094 0.000 0.869 4 P CB 0.202 31.961 31.700 0.099 0.000 1.100 5 P HA 0.221 nan 4.420 nan 0.000 0.272 5 P C -2.058 175.293 177.300 0.084 0.000 1.254 5 P CA -0.724 62.430 63.100 0.091 0.000 0.795 5 P CB -1.214 30.515 31.700 0.049 0.000 1.022 6 P HA 0.443 nan 4.420 nan 0.000 0.297 6 P C -1.238 176.117 177.300 0.093 0.000 1.303 6 P CA -0.399 62.737 63.100 0.060 0.000 0.753 6 P CB 0.313 32.035 31.700 0.037 0.000 1.281 7 A N -0.681 122.186 122.820 0.078 0.000 2.422 7 A HA 0.591 4.911 4.320 -0.000 0.000 0.302 7 A C -0.488 177.133 177.584 0.062 0.000 1.041 7 A CA -0.485 51.607 52.037 0.093 0.000 0.708 7 A CB 0.814 19.868 19.000 0.090 0.000 1.257 7 A HN 0.409 nan 8.150 nan 0.000 0.414 8 T N 2.659 117.250 114.554 0.062 0.000 2.780 8 T HA 0.574 4.923 4.350 -0.000 0.000 0.294 8 T C 0.360 175.093 174.700 0.055 0.000 0.949 8 T CA 0.190 62.320 62.100 0.050 0.000 1.074 8 T CB 0.577 69.475 68.868 0.050 0.000 0.910 8 T HN 0.907 nan 8.240 nan 0.000 0.501 9 T N -0.198 114.384 114.554 0.047 0.000 2.907 9 T HA 0.821 5.171 4.350 -0.000 0.000 0.292 9 T C -0.118 174.610 174.700 0.046 0.000 1.043 9 T CA -0.976 61.153 62.100 0.048 0.000 1.003 9 T CB 1.930 70.821 68.868 0.038 0.000 1.084 9 T HN 0.629 nan 8.240 nan 0.000 0.483 10 T N -0.911 113.676 114.554 0.055 0.000 2.901 10 T HA 0.605 4.955 4.350 -0.000 0.000 0.293 10 T C -1.158 173.567 174.700 0.042 0.000 1.084 10 T CA -0.882 61.249 62.100 0.052 0.000 1.008 10 T CB 2.186 71.098 68.868 0.074 0.000 1.170 10 T HN 0.841 nan 8.240 nan 0.000 0.509 11 Q N 0.517 120.331 119.800 0.024 0.000 2.322 11 Q HA 0.533 4.873 4.340 -0.000 0.000 0.265 11 Q C 0.008 176.007 176.000 -0.003 0.000 0.985 11 Q CA -0.659 55.148 55.803 0.006 0.000 0.849 11 Q CB 1.484 30.214 28.738 -0.014 0.000 1.274 11 Q HN 0.994 nan 8.270 nan 0.000 0.449 12 T N -0.366 114.182 114.554 -0.010 0.000 3.043 12 T HA 0.425 4.775 4.350 -0.000 0.000 0.272 12 T C 0.391 175.072 174.700 -0.030 0.000 0.990 12 T CA 0.068 62.141 62.100 -0.046 0.000 0.897 12 T CB 0.799 69.621 68.868 -0.078 0.000 1.111 12 T HN 0.506 nan 8.240 nan 0.000 0.529 13 G N 0.533 109.333 108.800 -0.000 0.000 2.733 13 G HA2 0.597 4.557 3.960 -0.000 0.000 0.288 13 G HA3 0.597 4.557 3.960 -0.000 0.000 0.288 13 G C -1.323 173.626 174.900 0.081 0.000 1.373 13 G CA -1.220 43.903 45.100 0.038 0.000 0.895 13 G HN 0.263 nan 8.290 nan 0.000 0.479 14 F N 1.602 121.532 119.950 -0.032 0.000 2.595 14 F HA 0.256 4.783 4.527 -0.000 0.000 0.359 14 F C 1.701 177.488 175.800 -0.021 0.000 1.147 14 F CA -0.605 57.380 58.000 -0.025 0.000 1.341 14 F CB 0.707 39.691 39.000 -0.027 0.000 1.104 14 F HN 0.480 nan 8.300 nan 0.000 0.603 15 R N 3.882 123.852 120.500 -0.884 0.000 2.485 15 R HA 0.237 4.577 4.340 -0.000 0.000 0.304 15 R C 0.780 176.853 176.300 -0.378 0.000 0.934 15 R CA 0.594 56.321 56.100 -0.622 0.000 1.102 15 R CB -0.878 28.996 30.300 -0.710 0.000 0.906 15 R HN 1.105 nan 8.270 nan 0.000 0.407 16 G N 2.300 111.004 108.800 -0.161 0.000 2.157 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 16 G C 0.416 175.321 174.900 0.009 0.000 0.982 16 G CA 0.053 45.118 45.100 -0.057 0.000 0.650 16 G HN 0.570 nan 8.290 nan 0.000 0.527 17 L N 0.156 121.393 121.223 0.023 0.000 2.640 17 L HA 0.435 4.775 4.340 -0.000 0.000 0.230 17 L C 1.723 178.599 176.870 0.011 0.000 1.123 17 L CA 0.651 55.514 54.840 0.038 0.000 0.900 17 L CB 0.385 42.483 42.059 0.066 0.000 1.146 17 L HN 0.463 nan 8.230 nan 0.000 0.484 18 S N 0.894 116.595 115.700 0.002 0.000 3.749 18 S HA -0.165 4.305 4.470 -0.000 0.000 0.348 18 S C 0.111 174.719 174.600 0.013 0.000 1.045 18 S CA 0.520 58.722 58.200 0.004 0.000 1.051 18 S CB -0.874 62.329 63.200 0.005 0.000 0.898 18 S HN 0.360 nan 8.310 nan 0.000 0.472 19 M N 0.997 120.606 119.600 0.014 0.000 2.227 19 M HA 0.630 5.110 4.480 -0.000 0.000 0.335 19 M C 0.584 176.903 176.300 0.031 0.000 1.053 19 M CA 0.233 55.547 55.300 0.023 0.000 0.973 19 M CB 1.922 34.530 32.600 0.014 0.000 1.623 19 M HN 0.519 nan 8.290 nan 0.000 0.434 20 G N 2.215 111.051 108.800 0.059 0.000 2.324 20 G HA2 0.171 4.131 3.960 -0.000 0.000 0.293 20 G HA3 0.171 4.131 3.960 -0.000 0.000 0.293 20 G C -1.934 173.036 174.900 0.116 0.000 1.297 20 G CA -0.907 44.239 45.100 0.077 0.000 0.853 20 G HN 0.592 nan 8.290 nan 0.000 0.535 21 E N -1.080 119.201 120.200 0.134 0.000 2.277 21 E HA 0.554 4.904 4.350 -0.000 0.000 0.274 21 E C -0.846 175.803 176.600 0.082 0.000 1.022 21 E CA -0.697 55.779 56.400 0.126 0.000 0.853 21 E CB 2.561 32.350 29.700 0.149 0.000 1.086 21 E HN 0.230 nan 8.360 nan 0.000 0.397 22 V N 4.447 124.400 119.914 0.066 0.000 2.398 22 V HA 0.221 4.341 4.120 -0.000 0.000 0.282 22 V C -0.835 175.295 176.094 0.060 0.000 1.014 22 V CA -0.680 61.656 62.300 0.060 0.000 0.838 22 V CB 0.875 32.730 31.823 0.052 0.000 1.018 22 V HN 0.440 nan 8.190 nan 0.000 0.432 23 L N 3.274 124.541 121.223 0.073 0.000 2.342 23 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 23 L C -0.253 176.699 176.870 0.136 0.000 1.008 23 L CA -0.691 54.202 54.840 0.088 0.000 0.818 23 L CB 1.562 43.665 42.059 0.074 0.000 1.296 23 L HN 0.651 nan 8.230 nan 0.000 0.427 24 H N 4.352 123.441 119.070 0.031 0.000 2.668 24 H HA 0.302 4.858 4.556 -0.000 0.000 0.303 24 H C -1.825 173.526 175.328 0.039 0.000 1.074 24 H CA -1.796 54.272 56.048 0.033 0.000 1.406 24 H CB 1.365 31.144 29.762 0.028 0.000 1.442 24 H HN 0.253 nan 8.280 nan 0.000 0.482 25 P HA -0.179 nan 4.420 nan 0.000 0.215 25 P C 1.073 178.229 177.300 -0.239 0.000 1.153 25 P CA 2.039 65.031 63.100 -0.180 0.000 0.853 25 P CB 0.082 31.716 31.700 -0.110 0.000 0.788 26 A N -0.743 121.790 122.820 -0.478 0.000 1.902 26 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 26 A C 2.292 179.824 177.584 -0.086 0.000 1.181 26 A CA 2.369 54.256 52.037 -0.249 0.000 0.623 26 A CB -1.950 16.913 19.000 -0.229 0.000 0.818 26 A HN 0.172 nan 8.150 nan 0.000 0.443 27 T N 0.001 114.540 114.554 -0.026 0.000 2.665 27 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 27 T C 1.875 176.625 174.700 0.083 0.000 1.035 27 T CA 1.822 63.977 62.100 0.093 0.000 1.151 27 T CB -0.544 68.419 68.868 0.157 0.000 0.862 27 T HN 0.193 nan 8.240 nan 0.000 0.438 28 V N 1.659 121.619 119.914 0.077 0.000 2.343 28 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 28 V C 2.346 178.498 176.094 0.096 0.000 1.051 28 V CA 1.686 64.074 62.300 0.147 0.000 1.036 28 V CB -0.579 31.331 31.823 0.145 0.000 0.654 28 V HN 0.546 nan 8.190 nan 0.000 0.451 29 K N 0.881 121.285 120.400 0.008 0.000 2.097 29 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 29 K C 2.297 178.885 176.600 -0.020 0.000 1.049 29 K CA 1.464 57.728 56.287 -0.039 0.000 0.933 29 K CB -0.454 32.017 32.500 -0.049 0.000 0.717 29 K HN 0.470 nan 8.250 nan 0.000 0.442 30 A N 2.148 124.980 122.820 0.020 0.000 1.873 30 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 30 A C 1.922 179.543 177.584 0.062 0.000 1.186 30 A CA 1.486 53.545 52.037 0.037 0.000 0.616 30 A CB -0.300 18.731 19.000 0.051 0.000 0.823 30 A HN 0.177 nan 8.150 nan 0.000 0.442 31 K N -0.200 120.271 120.400 0.118 0.000 2.097 31 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 31 K C 2.126 178.833 176.600 0.179 0.000 1.049 31 K CA 1.507 57.921 56.287 0.212 0.000 0.933 31 K CB -0.142 32.550 32.500 0.320 0.000 0.717 31 K HN 0.403 nan 8.250 nan 0.000 0.442 32 K N 1.202 121.543 120.400 -0.097 0.000 2.074 32 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 32 K C 1.785 178.213 176.600 -0.287 0.000 1.048 32 K CA 1.624 57.522 56.287 -0.648 0.000 0.926 32 K CB 0.078 32.199 32.500 -0.631 0.000 0.713 32 K HN 0.210 nan 8.250 nan 0.000 0.444 33 E N -0.542 119.590 120.200 -0.114 0.000 2.299 33 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 33 E C 1.988 178.605 176.600 0.028 0.000 0.998 33 E CA 0.330 56.706 56.400 -0.038 0.000 0.851 33 E CB 0.190 29.880 29.700 -0.015 0.000 0.795 33 E HN 0.214 nan 8.360 nan 0.000 0.492 34 R N 0.907 121.444 120.500 0.061 0.000 2.173 34 R HA -0.067 4.273 4.340 -0.000 0.000 0.208 34 R C 0.711 177.098 176.300 0.145 0.000 1.035 34 R CA 1.084 57.244 56.100 0.101 0.000 1.004 34 R CB 0.191 30.553 30.300 0.103 0.000 0.917 34 R HN -0.031 nan 8.270 nan 0.000 0.462 35 D N 1.038 121.533 120.400 0.159 0.000 2.277 35 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 35 D C 1.595 178.026 176.300 0.219 0.000 0.962 35 D CA 1.093 55.227 54.000 0.223 0.000 0.865 35 D CB 0.173 41.176 40.800 0.338 0.000 0.939 35 D HN 0.368 nan 8.370 nan 0.000 0.510 36 A N 0.441 123.332 122.820 0.119 0.000 2.067 36 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 36 A C 1.851 179.516 177.584 0.135 0.000 1.158 36 A CA 0.885 52.980 52.037 0.097 0.000 0.661 36 A CB -0.503 18.508 19.000 0.017 0.000 0.801 36 A HN 0.213 nan 8.150 nan 0.000 0.452 37 Q N -1.449 118.451 119.800 0.166 0.000 2.561 37 Q HA -0.120 4.220 4.340 -0.000 0.000 0.217 37 Q C -0.260 175.830 176.000 0.150 0.000 0.980 37 Q CA 0.019 55.923 55.803 0.168 0.000 0.927 37 Q CB -0.262 28.602 28.738 0.210 0.000 0.980 37 Q HN 0.674 nan 8.270 nan 0.000 0.525 38 Y N 3.076 123.375 120.300 -0.002 0.000 2.770 38 Y HA 0.030 4.580 4.550 -0.000 0.000 0.342 38 Y C -2.060 173.706 175.900 -0.223 0.000 1.221 38 Y CA -3.241 54.665 58.100 -0.323 0.000 1.560 38 Y CB 0.009 38.434 38.460 -0.059 0.000 1.213 38 Y HN 0.056 nan 8.280 nan 0.000 0.525 39 P HA 0.035 nan 4.420 nan 0.000 0.264 39 P C -2.549 174.769 177.300 0.030 0.000 1.183 39 P CA -0.808 62.319 63.100 0.045 0.000 0.763 39 P CB -0.045 31.691 31.700 0.059 0.000 0.807 40 P HA 0.079 nan 4.420 nan 0.000 0.270 40 P C -0.402 176.918 177.300 0.034 0.000 1.223 40 P CA -0.193 62.888 63.100 -0.032 0.000 0.785 40 P CB 0.348 32.032 31.700 -0.027 0.000 0.923 41 A N 2.425 125.257 122.820 0.019 0.000 2.511 41 A HA 0.210 4.530 4.320 -0.000 0.000 0.242 41 A C 0.387 177.970 177.584 -0.002 0.000 1.069 41 A CA -0.251 51.816 52.037 0.050 0.000 0.763 41 A CB -0.804 18.138 19.000 -0.098 0.000 1.001 41 A HN 0.508 nan 8.150 nan 0.000 0.498 42 L N 1.702 122.950 121.223 0.042 0.000 2.461 42 L HA 0.320 4.660 4.340 -0.000 0.000 0.272 42 L C 1.211 178.036 176.870 -0.075 0.000 1.197 42 L CA -0.212 54.626 54.840 -0.003 0.000 0.836 42 L CB 0.347 42.430 42.059 0.039 0.000 1.105 42 L HN 0.840 nan 8.230 nan 0.000 0.477 43 A N 2.636 125.426 122.820 -0.051 0.000 2.561 43 A HA 0.408 4.728 4.320 -0.000 0.000 0.234 43 A C 0.568 178.116 177.584 -0.061 0.000 1.055 43 A CA 0.017 52.021 52.037 -0.054 0.000 0.756 43 A CB 0.026 19.006 19.000 -0.033 0.000 0.986 43 A HN 0.842 nan 8.150 nan 0.000 0.505 44 A N 1.539 124.319 122.820 -0.068 0.000 2.483 44 A HA 0.473 4.793 4.320 -0.000 0.000 0.238 44 A C 0.454 178.019 177.584 -0.030 0.000 1.070 44 A CA 0.450 52.450 52.037 -0.061 0.000 0.770 44 A CB -0.280 18.685 19.000 -0.058 0.000 1.008 44 A HN 2.202 nan 8.150 nan 0.000 0.497 45 V N -0.078 119.825 119.914 -0.017 0.000 2.680 45 V HA 0.630 4.749 4.120 -0.000 0.000 0.309 45 V C -0.292 175.806 176.094 0.007 0.000 1.052 45 V CA -1.106 61.195 62.300 0.002 0.000 0.908 45 V CB 1.560 33.395 31.823 0.019 0.000 1.001 45 V HN 0.837 nan 8.190 nan 0.000 0.431 46 K N 2.835 123.241 120.400 0.009 0.000 2.205 46 K HA 0.688 5.008 4.320 -0.000 0.000 0.279 46 K C 0.255 176.867 176.600 0.019 0.000 1.027 46 K CA -0.184 56.109 56.287 0.010 0.000 0.932 46 K CB 1.670 34.173 32.500 0.005 0.000 1.032 46 K HN 1.089 nan 8.250 nan 0.000 0.466 47 A N 4.635 127.468 122.820 0.021 0.000 2.655 47 A HA 0.061 4.381 4.320 -0.000 0.000 0.297 47 A C -0.516 177.079 177.584 0.019 0.000 1.461 47 A CA 0.214 52.267 52.037 0.027 0.000 1.146 47 A CB -0.259 18.758 19.000 0.028 0.000 1.108 47 A HN 0.695 nan 8.150 nan 0.000 0.550 48 E N 1.357 121.568 120.200 0.018 0.000 2.187 48 E HA 0.606 4.956 4.350 -0.000 0.000 0.268 48 E C 0.401 177.003 176.600 0.004 0.000 0.896 48 E CA 0.038 56.443 56.400 0.009 0.000 0.766 48 E CB 1.863 31.566 29.700 0.006 0.000 1.142 48 E HN 1.165 nan 8.360 nan 0.000 0.408 49 G N 3.120 111.918 108.800 -0.003 0.000 2.549 49 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.404 49 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.404 49 G C -2.766 172.124 174.900 -0.016 0.000 1.292 49 G CA -1.172 43.919 45.100 -0.015 0.000 0.935 49 G HN 0.467 nan 8.290 nan 0.000 0.512 50 P HA 0.509 nan 4.420 nan 0.000 0.281 50 P C -2.536 174.742 177.300 -0.036 0.000 1.249 50 P CA -1.446 61.632 63.100 -0.036 0.000 0.810 50 P CB 0.340 32.005 31.700 -0.058 0.000 1.008 51 P HA -0.071 nan 4.420 nan 0.000 0.267 51 P C 1.194 178.468 177.300 -0.044 0.000 1.200 51 P CA -0.031 63.066 63.100 -0.005 0.000 0.772 51 P CB 0.272 31.979 31.700 0.010 0.000 0.855 52 V N 0.309 120.199 119.914 -0.040 0.000 3.186 52 V HA -0.193 3.927 4.120 -0.000 0.000 0.270 52 V C 1.686 177.740 176.094 -0.067 0.000 1.149 52 V CA 1.931 64.163 62.300 -0.113 0.000 1.160 52 V CB -1.937 29.829 31.823 -0.093 0.000 0.758 52 V HN 0.526 nan 8.190 nan 0.000 0.516 53 S N 0.543 116.231 115.700 -0.019 0.000 2.402 53 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 53 S C 1.855 176.443 174.600 -0.020 0.000 1.021 53 S CA 1.470 59.671 58.200 0.003 0.000 0.974 53 S CB -0.429 62.785 63.200 0.023 0.000 0.800 53 S HN 0.767 nan 8.310 nan 0.000 0.484 54 Q N 1.067 120.839 119.800 -0.046 0.000 2.008 54 Q HA 0.033 4.373 4.340 -0.000 0.000 0.196 54 Q C 2.432 178.373 176.000 -0.099 0.000 0.973 54 Q CA 1.291 57.061 55.803 -0.056 0.000 0.826 54 Q CB -0.684 28.024 28.738 -0.050 0.000 0.894 54 Q HN 0.400 nan 8.270 nan 0.000 0.439 55 V N 0.396 120.202 119.914 -0.179 0.000 2.231 55 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 55 V C 0.972 176.817 176.094 -0.416 0.000 1.058 55 V CA 1.694 63.785 62.300 -0.347 0.000 1.022 55 V CB -0.692 30.817 31.823 -0.523 0.000 0.640 55 V HN 0.206 nan 8.190 nan 0.000 0.445 56 Y N -0.629 119.600 120.300 -0.118 0.000 2.480 56 Y HA 0.360 4.910 4.550 -0.000 0.000 0.323 56 Y C 1.315 177.179 175.900 -0.060 0.000 1.267 56 Y CA -0.755 57.280 58.100 -0.109 0.000 1.336 56 Y CB 0.539 38.892 38.460 -0.178 0.000 1.361 56 Y HN -0.166 nan 8.280 nan 0.000 0.518 57 K N 0.196 120.708 120.400 0.186 0.000 2.025 57 K HA -0.048 4.272 4.320 -0.000 0.000 0.211 57 K C 0.398 177.056 176.600 0.097 0.000 1.029 57 K CA 0.927 57.276 56.287 0.104 0.000 0.948 57 K CB -0.199 32.354 32.500 0.088 0.000 0.768 57 K HN 0.371 nan 8.250 nan 0.000 0.446 58 N N 1.137 119.904 118.700 0.112 0.000 3.324 58 N HA 0.085 4.825 4.740 -0.000 0.000 0.302 58 N C -1.765 173.846 175.510 0.168 0.000 1.360 58 N CA -0.036 53.092 53.050 0.130 0.000 1.190 58 N CB 0.349 38.917 38.487 0.134 0.000 1.462 58 N HN -0.125 nan 8.380 nan 0.000 0.532 59 V N 3.582 123.573 119.914 0.129 0.000 2.257 59 V HA 0.221 4.341 4.120 -0.000 0.000 0.269 59 V C 1.003 177.174 176.094 0.129 0.000 1.040 59 V CA -0.607 61.773 62.300 0.134 0.000 0.813 59 V CB 1.145 33.005 31.823 0.061 0.000 1.065 59 V HN 0.304 nan 8.190 nan 0.000 0.457 60 K N 2.566 123.048 120.400 0.135 0.000 2.076 60 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 60 K C 1.636 178.302 176.600 0.110 0.000 1.051 60 K CA 0.909 57.263 56.287 0.112 0.000 0.949 60 K CB 0.091 32.653 32.500 0.104 0.000 0.726 60 K HN 0.506 nan 8.250 nan 0.000 0.443 61 V N 1.171 121.159 119.914 0.124 0.000 2.436 61 V HA -0.019 4.101 4.120 -0.000 0.000 0.240 61 V C 1.927 178.107 176.094 0.144 0.000 1.040 61 V CA 0.875 63.246 62.300 0.119 0.000 1.052 61 V CB -0.276 31.606 31.823 0.099 0.000 0.707 61 V HN 0.079 nan 8.190 nan 0.000 0.469 62 L N 1.203 122.552 121.223 0.210 0.000 2.653 62 L HA 0.322 4.662 4.340 -0.000 0.000 0.232 62 L C 2.190 179.223 176.870 0.272 0.000 1.169 62 L CA 0.514 55.507 54.840 0.254 0.000 0.951 62 L CB -0.747 41.491 42.059 0.298 0.000 1.181 62 L HN 0.367 nan 8.230 nan 0.000 0.460 63 G N -0.019 108.892 108.800 0.186 0.000 2.537 63 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 63 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 63 G C 1.299 176.262 174.900 0.105 0.000 1.111 63 G CA 0.612 45.786 45.100 0.124 0.000 0.748 63 G HN 0.504 nan 8.290 nan 0.000 0.564 64 N N -0.529 118.242 118.700 0.118 0.000 2.416 64 N HA 0.087 4.827 4.740 -0.000 0.000 0.177 64 N C 0.609 176.184 175.510 0.109 0.000 1.036 64 N CA -0.154 52.953 53.050 0.094 0.000 0.901 64 N CB 0.067 38.607 38.487 0.088 0.000 0.976 64 N HN 0.244 nan 8.380 nan 0.000 0.444 65 L N 1.821 123.142 121.223 0.164 0.000 2.439 65 L HA 0.073 4.413 4.340 -0.000 0.000 0.269 65 L C 1.303 178.269 176.870 0.161 0.000 1.179 65 L CA -0.176 54.777 54.840 0.189 0.000 0.828 65 L CB 0.649 42.892 42.059 0.306 0.000 1.106 65 L HN 0.161 nan 8.230 nan 0.000 0.467 66 T N -1.819 112.815 114.554 0.133 0.000 2.689 66 T HA 0.011 4.361 4.350 -0.000 0.000 0.308 66 T C 0.952 175.740 174.700 0.147 0.000 1.021 66 T CA -0.389 61.767 62.100 0.095 0.000 0.973 66 T CB 1.039 69.947 68.868 0.066 0.000 1.113 66 T HN 0.678 nan 8.240 nan 0.000 0.522 67 E N 0.030 120.286 120.200 0.094 0.000 2.046 67 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 67 E C 2.492 179.226 176.600 0.222 0.000 0.982 67 E CA 0.896 57.391 56.400 0.159 0.000 0.800 67 E CB -0.467 29.257 29.700 0.040 0.000 0.756 67 E HN 0.745 nan 8.360 nan 0.000 0.449 68 A N 1.457 124.360 122.820 0.138 0.000 1.865 68 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 68 A C 1.924 179.586 177.584 0.131 0.000 1.191 68 A CA 1.797 53.903 52.037 0.115 0.000 0.623 68 A CB -0.584 18.457 19.000 0.069 0.000 0.826 68 A HN 0.257 nan 8.150 nan 0.000 0.444 69 E N -1.462 118.821 120.200 0.139 0.000 2.031 69 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 69 E C 1.851 178.559 176.600 0.181 0.000 0.994 69 E CA 1.387 57.870 56.400 0.138 0.000 0.800 69 E CB -0.337 29.444 29.700 0.134 0.000 0.752 69 E HN 0.672 nan 8.360 nan 0.000 0.447 70 F N 1.626 121.631 119.950 0.091 0.000 2.095 70 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 70 F C 2.045 177.880 175.800 0.058 0.000 1.104 70 F CA 1.353 59.408 58.000 0.092 0.000 1.232 70 F CB -0.171 38.914 39.000 0.142 0.000 0.987 70 F HN -0.082 nan 8.300 nan 0.000 0.475 71 L N -0.033 121.375 121.223 0.307 0.000 2.042 71 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 71 L C 2.724 179.592 176.870 -0.003 0.000 1.076 71 L CA 1.689 56.617 54.840 0.147 0.000 0.749 71 L CB -0.692 41.475 42.059 0.180 0.000 0.893 71 L HN 0.101 nan 8.230 nan 0.000 0.432 72 R N -0.476 120.043 120.500 0.032 0.000 2.113 72 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 72 R C 2.216 178.493 176.300 -0.040 0.000 1.142 72 R CA 2.292 58.402 56.100 0.017 0.000 0.953 72 R CB -0.358 29.982 30.300 0.066 0.000 0.860 72 R HN 0.337 nan 8.270 nan 0.000 0.438 73 T N 1.070 115.570 114.554 -0.090 0.000 2.622 73 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 73 T C 1.838 176.348 174.700 -0.316 0.000 1.047 73 T CA 1.562 63.543 62.100 -0.198 0.000 1.159 73 T CB -0.149 68.575 68.868 -0.239 0.000 0.863 73 T HN 0.167 nan 8.240 nan 0.000 0.422 74 M N 1.348 120.725 119.600 -0.371 0.000 2.143 74 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 74 M C 2.420 178.585 176.300 -0.225 0.000 1.071 74 M CA 1.643 56.765 55.300 -0.298 0.000 1.088 74 M CB -1.744 30.707 32.600 -0.249 0.000 1.360 74 M HN 0.307 nan 8.290 nan 0.000 0.404 75 T N 0.567 114.997 114.554 -0.207 0.000 2.812 75 T HA 0.026 4.376 4.350 -0.000 0.000 0.264 75 T C 1.923 176.418 174.700 -0.342 0.000 1.042 75 T CA 1.383 63.362 62.100 -0.201 0.000 1.140 75 T CB -0.300 68.488 68.868 -0.134 0.000 0.870 75 T HN 0.480 nan 8.240 nan 0.000 0.445 76 A N 1.668 124.196 122.820 -0.487 0.000 1.865 76 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 76 A C 2.299 179.198 177.584 -1.142 0.000 1.191 76 A CA 1.298 52.715 52.037 -1.034 0.000 0.623 76 A CB -0.958 17.244 19.000 -1.329 0.000 0.826 76 A HN 0.478 nan 8.150 nan 0.000 0.444 77 I N -0.234 119.953 120.570 -0.637 0.000 2.185 77 I HA -0.293 3.877 4.170 -0.000 0.000 0.246 77 I C 2.555 178.556 176.117 -0.193 0.000 1.088 77 I CA 2.030 63.178 61.300 -0.253 0.000 1.347 77 I CB -0.766 37.137 38.000 -0.163 0.000 1.041 77 I HN 0.314 nan 8.210 nan 0.000 0.415 78 T N -0.389 114.030 114.554 -0.224 0.000 2.788 78 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 78 T C 1.795 176.414 174.700 -0.136 0.000 1.044 78 T CA 1.555 63.571 62.100 -0.139 0.000 1.139 78 T CB -0.209 68.591 68.868 -0.112 0.000 0.867 78 T HN 0.448 nan 8.240 nan 0.000 0.454 79 E N -0.811 119.242 120.200 -0.243 0.000 2.112 79 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 79 E C 1.805 178.393 176.600 -0.020 0.000 0.979 79 E CA 0.653 56.939 56.400 -0.191 0.000 0.814 79 E CB 0.067 29.560 29.700 -0.345 0.000 0.762 79 E HN 0.528 nan 8.360 nan 0.000 0.460 80 W N 0.166 121.477 121.300 0.018 0.000 2.480 80 W HA -0.017 4.643 4.660 0.000 0.000 0.299 80 W C 2.100 178.667 176.519 0.081 0.000 1.187 80 W CA 0.316 57.743 57.345 0.137 0.000 1.347 80 W CB -0.811 28.720 29.460 0.119 0.000 1.121 80 W HN 0.012 nan 8.180 nan 0.000 0.533 81 V N 0.619 120.643 119.914 0.184 0.000 2.300 81 V HA -0.092 4.028 4.120 -0.000 0.000 0.241 81 V C 1.198 177.224 176.094 -0.113 0.000 1.034 81 V CA 2.036 64.294 62.300 -0.069 0.000 1.021 81 V CB -1.171 30.500 31.823 -0.255 0.000 0.662 81 V HN 0.164 nan 8.190 nan 0.000 0.458 82 S N -0.817 114.807 115.700 -0.127 0.000 2.235 82 S HA 0.358 4.828 4.470 -0.000 0.000 0.152 82 S C -1.949 172.576 174.600 -0.125 0.000 1.649 82 S CA -0.951 57.118 58.200 -0.218 0.000 1.277 82 S CB 1.142 64.105 63.200 -0.396 0.000 1.299 82 S HN 0.272 nan 8.310 nan 0.000 0.388 83 P HA -0.076 nan 4.420 nan 0.000 0.219 83 P C 1.211 178.488 177.300 -0.039 0.000 1.150 83 P CA 1.101 64.177 63.100 -0.040 0.000 0.814 83 P CB 0.073 31.770 31.700 -0.004 0.000 0.787 84 Q N -0.572 119.197 119.800 -0.051 0.000 2.389 84 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 84 Q C 1.453 177.432 176.000 -0.035 0.000 0.944 84 Q CA 0.910 56.690 55.803 -0.037 0.000 0.908 84 Q CB -0.013 28.702 28.738 -0.038 0.000 1.002 84 Q HN 0.337 nan 8.270 nan 0.000 0.493 85 E N -0.260 119.902 120.200 -0.063 0.000 2.201 85 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 85 E C 0.703 177.324 176.600 0.034 0.000 0.957 85 E CA 0.660 57.047 56.400 -0.021 0.000 0.858 85 E CB 0.368 29.982 29.700 -0.144 0.000 0.816 85 E HN 0.339 nan 8.360 nan 0.000 0.475 86 G N -0.198 108.608 108.800 0.010 0.000 2.760 86 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 86 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 86 G C 0.997 175.945 174.900 0.080 0.000 1.359 86 G CA -0.528 44.590 45.100 0.030 0.000 0.861 86 G HN 0.245 nan 8.290 nan 0.000 0.541 87 C N -0.878 118.466 119.300 0.073 0.000 2.403 87 C HA -0.012 4.448 4.460 -0.000 0.000 0.279 87 C C 3.057 178.168 174.990 0.202 0.000 1.269 87 C CA 1.832 60.928 59.018 0.131 0.000 1.774 87 C CB -1.513 26.263 27.740 0.060 0.000 1.993 87 C HN 0.902 nan 8.230 nan 0.000 0.496 88 T N -0.421 114.219 114.554 0.144 0.000 3.139 88 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 88 T C 1.280 176.048 174.700 0.113 0.000 1.164 88 T CA 0.862 63.036 62.100 0.124 0.000 1.075 88 T CB -0.437 68.483 68.868 0.086 0.000 0.904 88 T HN 0.743 nan 8.240 nan 0.000 0.540 89 Y N 0.333 120.637 120.300 0.007 0.000 2.220 89 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 89 Y C 2.271 178.109 175.900 -0.102 0.000 1.129 89 Y CA 1.120 59.191 58.100 -0.049 0.000 1.161 89 Y CB 0.021 38.447 38.460 -0.057 0.000 0.997 89 Y HN 0.246 nan 8.280 nan 0.000 0.522 90 C N -1.069 118.165 119.300 -0.109 0.000 2.700 90 C HA 0.217 4.677 4.460 -0.000 0.000 0.297 90 C C 0.522 175.376 174.990 -0.228 0.000 1.293 90 C CA -0.405 58.471 59.018 -0.237 0.000 1.756 90 C CB -0.867 26.748 27.740 -0.209 0.000 2.210 90 C HN 0.343 nan 8.230 nan 0.000 0.553 91 H N 1.105 120.195 119.070 0.033 0.000 2.525 91 H HA 0.311 4.867 4.556 -0.000 0.000 0.340 91 H C -1.049 174.271 175.328 -0.014 0.000 1.168 91 H CA 0.140 56.214 56.048 0.043 0.000 1.247 91 H CB 0.996 30.796 29.762 0.063 0.000 1.568 91 H HN 0.136 nan 8.280 nan 0.000 0.536 92 D N 1.060 121.538 120.400 0.129 0.000 2.249 92 D HA 0.000 4.640 4.640 -0.000 0.000 0.246 92 D C 1.082 177.422 176.300 0.066 0.000 1.114 92 D CA -0.059 53.971 54.000 0.049 0.000 0.854 92 D CB 0.917 41.720 40.800 0.005 0.000 1.132 92 D HN 0.600 nan 8.370 nan 0.000 0.461 93 E N 2.640 122.866 120.200 0.043 0.000 2.136 93 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 93 E C 0.842 177.453 176.600 0.019 0.000 1.019 93 E CA 1.454 57.872 56.400 0.030 0.000 0.819 93 E CB 0.306 30.019 29.700 0.021 0.000 0.739 93 E HN 0.510 nan 8.360 nan 0.000 0.458 94 N N -0.403 118.307 118.700 0.017 0.000 2.482 94 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 94 N C 0.366 175.884 175.510 0.014 0.000 1.039 94 N CA 0.168 53.225 53.050 0.012 0.000 0.884 94 N CB 0.039 38.531 38.487 0.008 0.000 1.113 94 N HN -0.043 nan 8.380 nan 0.000 0.440 95 N N 1.708 120.417 118.700 0.015 0.000 2.817 95 N HA 0.239 4.979 4.740 -0.000 0.000 0.234 95 N C 0.621 176.156 175.510 0.042 0.000 1.066 95 N CA -0.138 52.920 53.050 0.014 0.000 0.926 95 N CB 0.285 38.768 38.487 -0.006 0.000 1.176 95 N HN 0.061 nan 8.380 nan 0.000 0.506 96 L N 0.635 121.888 121.223 0.051 0.000 2.642 96 L HA -0.038 4.302 4.340 -0.000 0.000 0.236 96 L C 1.357 178.333 176.870 0.178 0.000 1.169 96 L CA 0.731 55.629 54.840 0.095 0.000 0.851 96 L CB -0.235 41.777 42.059 -0.079 0.000 0.968 96 L HN 0.470 nan 8.230 nan 0.000 0.453 97 A N -1.459 121.401 122.820 0.067 0.000 2.431 97 A HA 0.099 4.419 4.320 -0.000 0.000 0.239 97 A C 1.023 178.506 177.584 -0.168 0.000 1.230 97 A CA -0.104 51.947 52.037 0.023 0.000 0.928 97 A CB 0.246 19.274 19.000 0.045 0.000 1.006 97 A HN 0.182 nan 8.150 nan 0.000 0.520 98 S N 0.660 116.244 115.700 -0.193 0.000 2.481 98 S HA 0.150 4.620 4.470 -0.000 0.000 0.276 98 S C 0.497 174.747 174.600 -0.583 0.000 1.247 98 S CA -0.265 57.769 58.200 -0.277 0.000 1.053 98 S CB 0.266 63.382 63.200 -0.141 0.000 0.925 98 S HN 0.474 nan 8.310 nan 0.000 0.491 99 E N 3.832 123.709 120.200 -0.539 0.000 2.445 99 E HA 0.082 4.432 4.350 -0.000 0.000 0.189 99 E C 1.836 178.296 176.600 -0.233 0.000 1.069 99 E CA 0.144 56.227 56.400 -0.528 0.000 0.871 99 E CB 0.010 29.551 29.700 -0.266 0.000 0.991 99 E HN 0.805 nan 8.360 nan 0.000 0.481 100 A N 1.837 124.539 122.820 -0.196 0.000 1.892 100 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 100 A C 1.238 178.781 177.584 -0.068 0.000 1.188 100 A CA 1.210 53.186 52.037 -0.101 0.000 0.631 100 A CB -0.162 18.786 19.000 -0.086 0.000 0.822 100 A HN 0.063 nan 8.150 nan 0.000 0.447 101 K N 0.146 120.478 120.400 -0.112 0.000 2.312 101 K HA 0.272 4.591 4.320 -0.000 0.000 0.287 101 K C 0.769 177.293 176.600 -0.127 0.000 1.062 101 K CA 0.106 56.305 56.287 -0.147 0.000 0.934 101 K CB 0.559 32.914 32.500 -0.242 0.000 1.027 101 K HN 0.564 nan 8.250 nan 0.000 0.478 102 Y N 3.595 123.852 120.300 -0.072 0.000 2.151 102 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 102 Y C -1.161 174.725 175.900 -0.023 0.000 1.166 102 Y CA 0.832 58.912 58.100 -0.033 0.000 1.163 102 Y CB -1.729 36.718 38.460 -0.022 0.000 0.974 102 Y HN 0.532 nan 8.280 nan 0.000 0.511 103 P HA -0.234 nan 4.420 nan 0.000 0.219 103 P C 1.251 178.469 177.300 -0.137 0.000 1.144 103 P CA 1.949 64.780 63.100 -0.449 0.000 0.806 103 P CB -0.449 30.828 31.700 -0.705 0.000 0.771 104 Y N 0.692 120.846 120.300 -0.243 0.000 2.153 104 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 104 Y C 2.204 178.065 175.900 -0.065 0.000 1.127 104 Y CA 1.371 59.361 58.100 -0.182 0.000 1.131 104 Y CB -0.575 37.740 38.460 -0.242 0.000 0.995 104 Y HN -0.157 nan 8.280 nan 0.000 0.505 105 V N -1.908 118.151 119.914 0.241 0.000 2.407 105 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 105 V C 1.930 178.087 176.094 0.105 0.000 1.055 105 V CA 1.771 64.180 62.300 0.182 0.000 1.049 105 V CB -1.350 30.580 31.823 0.178 0.000 0.662 105 V HN 0.308 nan 8.190 nan 0.000 0.455 106 V N 1.463 121.450 119.914 0.123 0.000 2.233 106 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 106 V C 3.216 179.354 176.094 0.073 0.000 1.050 106 V CA 2.545 64.921 62.300 0.126 0.000 1.010 106 V CB -1.599 30.337 31.823 0.190 0.000 0.637 106 V HN 0.690 nan 8.190 nan 0.000 0.444 107 A N -0.503 122.324 122.820 0.012 0.000 1.986 107 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 107 A C 2.418 179.966 177.584 -0.061 0.000 1.171 107 A CA 2.233 54.243 52.037 -0.044 0.000 0.640 107 A CB -0.635 18.280 19.000 -0.141 0.000 0.811 107 A HN 0.481 nan 8.150 nan 0.000 0.451 108 R N -1.129 119.325 120.500 -0.077 0.000 2.062 108 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 108 R C 2.417 178.740 176.300 0.039 0.000 1.128 108 R CA 1.494 57.563 56.100 -0.052 0.000 0.960 108 R CB -0.207 30.068 30.300 -0.042 0.000 0.855 108 R HN 0.388 nan 8.270 nan 0.000 0.432 109 R N 0.784 121.331 120.500 0.078 0.000 2.075 109 R HA -0.008 4.332 4.340 -0.000 0.000 0.232 109 R C 2.144 178.541 176.300 0.162 0.000 1.126 109 R CA 1.557 57.739 56.100 0.137 0.000 0.963 109 R CB -0.547 29.840 30.300 0.144 0.000 0.858 109 R HN 0.207 nan 8.270 nan 0.000 0.435 110 M N 0.037 119.707 119.600 0.117 0.000 2.106 110 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 110 M C 2.197 178.537 176.300 0.068 0.000 1.068 110 M CA 1.535 56.893 55.300 0.097 0.000 1.100 110 M CB -0.667 31.989 32.600 0.093 0.000 1.351 110 M HN 0.189 nan 8.290 nan 0.000 0.404 111 L N -0.429 120.827 121.223 0.055 0.000 2.093 111 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 111 L C 2.353 179.267 176.870 0.073 0.000 1.085 111 L CA 1.151 56.020 54.840 0.048 0.000 0.755 111 L CB -0.456 41.620 42.059 0.028 0.000 0.904 111 L HN 0.363 nan 8.230 nan 0.000 0.435 112 E N -0.258 120.008 120.200 0.110 0.000 2.072 112 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 112 E C 2.141 178.832 176.600 0.152 0.000 0.985 112 E CA 1.436 57.929 56.400 0.155 0.000 0.801 112 E CB -0.141 29.682 29.700 0.205 0.000 0.750 112 E HN 0.455 nan 8.360 nan 0.000 0.452 113 M N 0.724 120.381 119.600 0.095 0.000 2.132 113 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 113 M C 2.108 178.299 176.300 -0.181 0.000 1.065 113 M CA 1.563 56.692 55.300 -0.285 0.000 1.122 113 M CB -0.074 32.341 32.600 -0.309 0.000 1.365 113 M HN -0.068 nan 8.290 nan 0.000 0.411 114 T N 0.598 115.118 114.554 -0.056 0.000 2.708 114 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 114 T C 1.799 176.505 174.700 0.010 0.000 1.037 114 T CA 1.629 63.715 62.100 -0.024 0.000 1.146 114 T CB -0.304 68.567 68.868 0.006 0.000 0.865 114 T HN 0.464 nan 8.240 nan 0.000 0.435 115 R N 0.452 120.972 120.500 0.034 0.000 2.241 115 R HA 0.076 4.416 4.340 -0.000 0.000 0.224 115 R C 2.513 178.850 176.300 0.060 0.000 1.101 115 R CA 0.914 57.047 56.100 0.056 0.000 0.995 115 R CB -0.198 30.145 30.300 0.071 0.000 0.870 115 R HN 0.354 nan 8.270 nan 0.000 0.463 116 A N 0.680 123.532 122.820 0.053 0.000 1.903 116 A HA -0.023 4.296 4.320 -0.000 0.000 0.213 116 A C 2.002 179.679 177.584 0.155 0.000 1.185 116 A CA 0.589 52.679 52.037 0.087 0.000 0.628 116 A CB -0.168 18.880 19.000 0.080 0.000 0.830 116 A HN 0.130 nan 8.150 nan 0.000 0.446 117 I N 0.574 121.227 120.570 0.137 0.000 2.208 117 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 117 I C 1.913 178.145 176.117 0.191 0.000 1.097 117 I CA 1.193 62.632 61.300 0.231 0.000 1.363 117 I CB -0.305 37.742 38.000 0.078 0.000 1.051 117 I HN 0.320 nan 8.210 nan 0.000 0.413 118 N N -0.162 118.600 118.700 0.104 0.000 2.396 118 N HA -0.080 4.659 4.740 -0.000 0.000 0.180 118 N C 1.650 177.197 175.510 0.061 0.000 1.028 118 N CA 1.469 54.566 53.050 0.079 0.000 0.893 118 N CB -0.034 38.489 38.487 0.061 0.000 0.967 118 N HN 0.391 nan 8.380 nan 0.000 0.440 119 T N 0.294 114.878 114.554 0.050 0.000 3.046 119 T HA 0.134 4.484 4.350 -0.000 0.000 0.242 119 T C 1.522 176.193 174.700 -0.049 0.000 1.018 119 T CA 0.246 62.351 62.100 0.009 0.000 1.131 119 T CB 0.184 69.061 68.868 0.014 0.000 0.904 119 T HN 0.127 nan 8.240 nan 0.000 0.459 120 N N 0.322 118.960 118.700 -0.102 0.000 2.305 120 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 120 N C 0.593 175.832 175.510 -0.451 0.000 1.019 120 N CA 0.649 53.499 53.050 -0.333 0.000 0.869 120 N CB -0.138 38.056 38.487 -0.488 0.000 1.000 120 N HN 0.490 nan 8.380 nan 0.000 0.431 121 W N 2.111 123.425 121.300 0.024 0.000 3.387 121 W HA 0.120 4.780 4.660 -0.000 0.000 0.403 121 W C 1.459 177.981 176.519 0.004 0.000 1.073 121 W CA -0.203 57.164 57.345 0.037 0.000 1.866 121 W CB -0.495 29.007 29.460 0.071 0.000 0.981 121 W HN 0.067 nan 8.180 nan 0.000 0.802 122 T N -2.811 111.782 114.554 0.065 0.000 2.803 122 T HA -0.306 4.044 4.350 -0.000 0.000 0.269 122 T C 1.715 176.392 174.700 -0.038 0.000 1.052 122 T CA 1.198 63.304 62.100 0.010 0.000 1.136 122 T CB -0.091 68.746 68.868 -0.050 0.000 0.864 122 T HN 0.208 nan 8.240 nan 0.000 0.467 123 Q N 0.219 119.923 119.800 -0.160 0.000 2.197 123 Q HA -0.197 4.143 4.340 -0.000 0.000 0.207 123 Q C 2.127 178.049 176.000 -0.131 0.000 0.984 123 Q CA 2.097 57.646 55.803 -0.423 0.000 0.869 123 Q CB -0.329 27.630 28.738 -1.297 0.000 0.906 123 Q HN 0.804 nan 8.270 nan 0.000 0.426 124 H N -0.218 118.874 119.070 0.038 0.000 2.406 124 H HA 0.011 4.567 4.556 -0.000 0.000 0.304 124 H C 1.746 177.141 175.328 0.110 0.000 1.042 124 H CA 1.247 57.388 56.048 0.156 0.000 1.360 124 H CB 0.373 30.279 29.762 0.240 0.000 1.448 124 H HN 0.060 nan 8.280 nan 0.000 0.553 125 V N -1.729 118.253 119.914 0.113 0.000 3.608 125 V HA 0.494 4.614 4.120 -0.000 0.000 0.269 125 V C 1.328 177.411 176.094 -0.018 0.000 1.245 125 V CA 0.506 62.804 62.300 -0.004 0.000 1.138 125 V CB -1.003 30.855 31.823 0.057 0.000 0.841 125 V HN 0.690 nan 8.190 nan 0.000 0.451 126 A N 1.007 123.821 122.820 -0.009 0.000 5.798 126 A HA -0.403 3.917 4.320 -0.000 0.000 0.300 126 A C 1.071 178.654 177.584 -0.001 0.000 1.909 126 A CA 1.851 53.879 52.037 -0.015 0.000 0.724 126 A CB -1.732 17.255 19.000 -0.022 0.000 1.265 126 A HN 0.627 nan 8.150 nan 0.000 0.385 127 Q N -0.711 119.088 119.800 -0.000 0.000 2.373 127 Q HA 0.112 4.452 4.340 -0.000 0.000 0.206 127 Q C 1.575 177.584 176.000 0.015 0.000 0.942 127 Q CA 0.805 56.613 55.803 0.008 0.000 0.953 127 Q CB -0.093 28.649 28.738 0.006 0.000 1.022 127 Q HN 0.751 nan 8.270 nan 0.000 0.502 128 T N -0.567 113.994 114.554 0.011 0.000 2.815 128 T HA 0.212 4.562 4.350 -0.000 0.000 0.244 128 T C 0.737 175.454 174.700 0.029 0.000 1.040 128 T CA 0.935 63.046 62.100 0.019 0.000 1.176 128 T CB -0.044 68.828 68.868 0.006 0.000 0.880 128 T HN 0.580 nan 8.240 nan 0.000 0.414 129 G N 0.608 109.420 108.800 0.020 0.000 2.707 129 G HA2 0.023 3.983 3.960 -0.000 0.000 0.686 129 G HA3 0.023 3.983 3.960 -0.000 0.000 0.686 129 G C -0.569 174.338 174.900 0.011 0.000 1.315 129 G CA -0.592 44.526 45.100 0.029 0.000 0.832 129 G HN 1.148 nan 8.290 nan 0.000 0.573 130 V N -1.881 118.032 119.914 -0.002 0.000 2.815 130 V HA 1.023 5.143 4.120 -0.000 0.000 0.314 130 V C 0.458 176.500 176.094 -0.087 0.000 1.064 130 V CA 0.562 62.832 62.300 -0.049 0.000 0.952 130 V CB 1.762 33.545 31.823 -0.067 0.000 1.020 130 V HN 2.355 nan 8.190 nan 0.000 0.439 131 T N -0.845 113.593 114.554 -0.193 0.000 2.888 131 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 131 T C 1.008 175.490 174.700 -0.362 0.000 1.063 131 T CA 0.116 61.991 62.100 -0.374 0.000 1.010 131 T CB 1.024 69.401 68.868 -0.820 0.000 1.214 131 T HN 0.875 nan 8.240 nan 0.000 0.533 132 C N -0.449 118.645 119.300 -0.342 0.000 2.401 132 C HA -0.065 4.395 4.460 -0.000 0.000 0.276 132 C C 2.211 177.159 174.990 -0.069 0.000 1.233 132 C CA 0.926 59.925 59.018 -0.031 0.000 1.753 132 C CB -1.976 25.894 27.740 0.217 0.000 2.029 132 C HN 0.885 nan 8.230 nan 0.000 0.478 133 Y N 2.250 122.210 120.300 -0.567 0.000 2.114 133 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 133 Y C 2.620 178.280 175.900 -0.401 0.000 1.165 133 Y CA 2.299 60.095 58.100 -0.507 0.000 1.148 133 Y CB -0.642 37.242 38.460 -0.959 0.000 0.972 133 Y HN 0.325 nan 8.280 nan 0.000 0.504 134 T N -0.715 113.573 114.554 -0.443 0.000 2.653 134 T HA -0.359 3.991 4.350 -0.000 0.000 0.267 134 T C 1.838 176.331 174.700 -0.343 0.000 1.037 134 T CA 1.735 63.604 62.100 -0.384 0.000 1.159 134 T CB -1.012 67.703 68.868 -0.255 0.000 0.859 134 T HN 0.529 nan 8.240 nan 0.000 0.449 135 C N -0.459 118.675 119.300 -0.277 0.000 2.520 135 C HA 0.144 4.604 4.460 -0.000 0.000 0.291 135 C C 2.619 177.409 174.990 -0.334 0.000 1.364 135 C CA -0.348 58.505 59.018 -0.276 0.000 1.781 135 C CB -0.863 26.703 27.740 -0.289 0.000 2.171 135 C HN 0.618 nan 8.230 nan 0.000 0.516 136 H N 1.000 119.944 119.070 -0.210 0.000 2.389 136 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 136 H C 0.668 175.848 175.328 -0.247 0.000 1.081 136 H CA 0.899 56.849 56.048 -0.164 0.000 1.345 136 H CB -0.057 29.668 29.762 -0.061 0.000 1.393 136 H HN 0.325 nan 8.280 nan 0.000 0.520 137 R N -0.645 119.603 120.500 -0.420 0.000 3.516 137 R HA -0.173 4.167 4.340 -0.000 0.000 0.271 137 R C 0.994 177.234 176.300 -0.100 0.000 1.098 137 R CA 0.804 56.516 56.100 -0.646 0.000 0.732 137 R CB -2.788 27.258 30.300 -0.423 0.000 1.152 137 R HN 0.765 nan 8.270 nan 0.000 0.455 138 G N -0.953 107.936 108.800 0.148 0.000 2.137 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.237 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.237 138 G C 0.095 175.037 174.900 0.070 0.000 1.002 138 G CA 0.891 46.112 45.100 0.201 0.000 0.702 138 G HN 1.075 nan 8.290 nan 0.000 0.515 139 T N -3.928 110.660 114.554 0.057 0.000 2.956 139 T HA 0.701 5.051 4.350 -0.000 0.000 0.312 139 T C -1.649 173.107 174.700 0.093 0.000 1.151 139 T CA -0.926 61.182 62.100 0.013 0.000 1.024 139 T CB 3.109 71.970 68.868 -0.011 0.000 1.140 139 T HN -0.130 nan 8.240 nan 0.000 0.473 140 P HA 0.027 nan 4.420 nan 0.000 0.216 140 P C 0.425 177.887 177.300 0.269 0.000 1.150 140 P CA 0.303 63.411 63.100 0.014 0.000 0.837 140 P CB 0.052 31.628 31.700 -0.207 0.000 0.786 141 L N 1.245 122.562 121.223 0.157 0.000 2.255 141 L HA 0.473 4.812 4.340 -0.000 0.000 0.289 141 L C -2.612 174.257 176.870 -0.001 0.000 1.046 141 L CA -3.140 51.758 54.840 0.097 0.000 0.816 141 L CB 0.371 42.461 42.059 0.052 0.000 1.197 141 L HN -0.216 nan 8.230 nan 0.000 0.427 142 P HA 0.144 nan 4.420 nan 0.000 0.266 142 P C -2.360 174.827 177.300 -0.188 0.000 1.195 142 P CA -1.118 61.832 63.100 -0.250 0.000 0.768 142 P CB -0.063 31.388 31.700 -0.415 0.000 0.838 143 P HA -0.019 nan 4.420 nan 0.000 0.231 143 P C -0.475 176.507 177.300 -0.529 0.000 1.168 143 P CA 1.136 63.994 63.100 -0.403 0.000 0.779 143 P CB 0.139 31.516 31.700 -0.538 0.000 0.844 144 Y N 0.629 120.866 120.300 -0.106 0.000 2.426 144 Y HA 0.396 4.946 4.550 -0.000 0.000 0.325 144 Y C 0.364 176.192 175.900 -0.121 0.000 0.989 144 Y CA -1.036 57.011 58.100 -0.088 0.000 1.284 144 Y CB 1.634 40.053 38.460 -0.069 0.000 1.104 144 Y HN -0.252 nan 8.280 nan 0.000 0.481 145 V N -0.131 119.774 119.914 -0.015 0.000 3.181 145 V HA 0.753 4.873 4.120 -0.000 0.000 0.308 145 V C -0.997 174.945 176.094 -0.253 0.000 1.214 145 V CA -1.225 60.981 62.300 -0.157 0.000 1.053 145 V CB 2.595 34.283 31.823 -0.225 0.000 1.069 145 V HN 0.466 nan 8.190 nan 0.000 0.441 146 R N 0.344 120.558 120.500 -0.477 0.000 2.750 146 R HA 0.649 4.989 4.340 -0.000 0.000 0.281 146 R C -1.510 174.367 176.300 -0.704 0.000 0.972 146 R CA -0.449 55.248 56.100 -0.673 0.000 0.912 146 R CB 2.153 31.688 30.300 -1.275 0.000 1.187 146 R HN 0.920 nan 8.270 nan 0.000 0.464 147 Y N 0.308 120.370 120.300 -0.396 0.000 2.698 147 Y HA 0.326 4.876 4.550 -0.000 0.000 0.349 147 Y C 1.777 177.589 175.900 -0.147 0.000 1.242 147 Y CA -0.624 57.348 58.100 -0.212 0.000 1.341 147 Y CB 0.704 39.082 38.460 -0.137 0.000 1.558 147 Y HN 0.327 nan 8.280 nan 0.000 0.649 148 L N 0.197 121.520 121.223 0.166 0.000 2.591 148 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 148 L C -0.829 176.102 176.870 0.102 0.000 1.133 148 L CA 0.592 55.523 54.840 0.151 0.000 0.880 148 L CB -0.361 41.776 42.059 0.129 0.000 1.033 148 L HN 0.564 nan 8.230 nan 0.000 0.450 149 E N -1.011 119.228 120.200 0.066 0.000 2.383 149 E HA 0.364 4.714 4.350 -0.000 0.000 0.275 149 E C -2.652 173.911 176.600 -0.061 0.000 0.918 149 E CA -2.212 54.206 56.400 0.030 0.000 0.764 149 E CB 1.280 31.008 29.700 0.047 0.000 1.252 149 E HN -0.248 nan 8.360 nan 0.000 0.449 150 P HA 0.073 nan 4.420 nan 0.000 0.271 150 P C -0.854 176.351 177.300 -0.159 0.000 1.226 150 P CA -0.176 62.788 63.100 -0.227 0.000 0.765 150 P CB 0.515 32.041 31.700 -0.290 0.000 0.835 151 T N 2.954 117.410 114.554 -0.163 0.000 2.940 151 T HA 0.754 5.104 4.350 -0.000 0.000 0.288 151 T C -0.462 174.183 174.700 -0.091 0.000 1.033 151 T CA -0.663 61.371 62.100 -0.110 0.000 1.033 151 T CB 1.254 70.097 68.868 -0.043 0.000 1.079 151 T HN 0.274 nan 8.240 nan 0.000 0.496 152 L N 1.693 122.870 121.223 -0.075 0.000 2.612 152 L HA 0.567 4.907 4.340 -0.000 0.000 0.256 152 L C -2.806 174.038 176.870 -0.044 0.000 0.949 152 L CA -1.540 53.268 54.840 -0.053 0.000 0.867 152 L CB 2.018 44.032 42.059 -0.075 0.000 1.417 152 L HN 0.411 nan 8.230 nan 0.000 0.414 153 P HA 0.269 nan 4.420 nan 0.000 0.275 153 P C 0.728 178.036 177.300 0.014 0.000 1.266 153 P CA -0.362 62.736 63.100 -0.004 0.000 0.793 153 P CB 0.693 32.394 31.700 0.001 0.000 1.074 154 L N -0.760 120.504 121.223 0.068 0.000 2.109 154 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 154 L C 1.110 178.065 176.870 0.141 0.000 1.086 154 L CA 1.163 56.099 54.840 0.161 0.000 0.760 154 L CB -0.369 41.826 42.059 0.226 0.000 0.910 154 L HN 0.463 nan 8.230 nan 0.000 0.437 155 N N 1.038 119.744 118.700 0.009 0.000 2.439 155 N HA -0.020 4.720 4.740 -0.000 0.000 0.249 155 N C 0.503 175.889 175.510 -0.206 0.000 1.003 155 N CA -0.106 52.745 53.050 -0.332 0.000 0.942 155 N CB 1.070 39.427 38.487 -0.216 0.000 1.115 155 N HN 0.201 nan 8.380 nan 0.000 0.505 156 N N 3.402 121.969 118.700 -0.221 0.000 2.573 156 N HA -0.102 4.638 4.740 -0.000 0.000 0.187 156 N C 0.881 176.331 175.510 -0.101 0.000 1.107 156 N CA 0.886 53.869 53.050 -0.112 0.000 0.918 156 N CB -0.002 38.444 38.487 -0.069 0.000 0.966 156 N HN 0.465 nan 8.380 nan 0.000 0.448 157 R N 0.047 120.464 120.500 -0.140 0.000 2.276 157 R HA 0.062 4.402 4.340 -0.000 0.000 0.203 157 R C -0.068 176.196 176.300 -0.060 0.000 1.017 157 R CA 0.462 56.505 56.100 -0.094 0.000 1.010 157 R CB -0.080 30.157 30.300 -0.104 0.000 0.900 157 R HN 0.593 nan 8.270 nan 0.000 0.469 158 E N 0.755 120.920 120.200 -0.058 0.000 2.318 158 E HA 0.160 4.510 4.350 -0.000 0.000 0.265 158 E C -0.533 176.054 176.600 -0.023 0.000 1.069 158 E CA -0.315 56.068 56.400 -0.029 0.000 0.893 158 E CB 1.132 30.822 29.700 -0.016 0.000 1.076 158 E HN -0.185 nan 8.360 nan 0.000 0.414 159 T N 3.308 117.855 114.554 -0.012 0.000 2.771 159 T HA 0.287 4.637 4.350 -0.000 0.000 0.291 159 T C -2.116 172.580 174.700 -0.005 0.000 0.954 159 T CA -1.359 60.736 62.100 -0.008 0.000 1.045 159 T CB 0.768 69.634 68.868 -0.003 0.000 0.917 159 T HN 0.315 nan 8.240 nan 0.000 0.484 160 P HA 0.211 nan 4.420 nan 0.000 0.272 160 P C 0.311 177.615 177.300 0.007 0.000 1.223 160 P CA -0.465 62.630 63.100 -0.009 0.000 0.784 160 P CB 0.259 31.947 31.700 -0.020 0.000 0.923 161 T N -1.871 112.687 114.554 0.008 0.000 2.788 161 T HA 0.078 4.428 4.350 -0.000 0.000 0.280 161 T C 1.326 176.059 174.700 0.055 0.000 0.984 161 T CA 0.136 62.255 62.100 0.031 0.000 0.972 161 T CB 0.287 69.168 68.868 0.022 0.000 1.039 161 T HN 0.460 nan 8.240 nan 0.000 0.530 162 H N 0.640 119.702 119.070 -0.013 0.000 2.265 162 H HA -0.114 4.442 4.556 -0.000 0.000 0.293 162 H C 1.864 177.181 175.328 -0.017 0.000 1.089 162 H CA 2.607 58.646 56.048 -0.015 0.000 1.244 162 H CB -1.015 28.740 29.762 -0.012 0.000 1.355 162 H HN 0.369 nan 8.280 nan 0.000 0.485 163 V N 1.019 120.793 119.914 -0.233 0.000 2.380 163 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 163 V C 2.283 178.276 176.094 -0.170 0.000 1.063 163 V CA 2.341 64.489 62.300 -0.254 0.000 1.055 163 V CB -0.604 31.153 31.823 -0.110 0.000 0.657 163 V HN 0.532 nan 8.190 nan 0.000 0.455 164 E N -0.266 119.871 120.200 -0.105 0.000 2.204 164 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 164 E C 1.001 177.546 176.600 -0.091 0.000 0.989 164 E CA 0.082 56.432 56.400 -0.084 0.000 0.824 164 E CB -0.055 29.612 29.700 -0.055 0.000 0.756 164 E HN 0.548 nan 8.360 nan 0.000 0.477 165 R N 1.395 121.836 120.500 -0.098 0.000 2.502 165 R HA -0.031 4.308 4.340 -0.000 0.000 0.292 165 R C 1.145 177.387 176.300 -0.096 0.000 0.998 165 R CA -0.113 55.935 56.100 -0.086 0.000 1.056 165 R CB 0.848 31.118 30.300 -0.051 0.000 0.939 165 R HN 0.057 nan 8.270 nan 0.000 0.411 166 V N 3.453 123.312 119.914 -0.093 0.000 2.944 166 V HA -0.244 3.875 4.120 -0.000 0.000 0.265 166 V C 1.162 177.216 176.094 -0.068 0.000 1.125 166 V CA 2.010 64.260 62.300 -0.083 0.000 1.145 166 V CB -0.233 31.514 31.823 -0.126 0.000 0.725 166 V HN 0.695 nan 8.190 nan 0.000 0.510 167 E N -0.458 119.699 120.200 -0.072 0.000 2.250 167 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 167 E C 0.973 177.535 176.600 -0.064 0.000 0.986 167 E CA 0.523 56.889 56.400 -0.057 0.000 0.849 167 E CB -0.016 29.663 29.700 -0.033 0.000 0.797 167 E HN 0.536 nan 8.360 nan 0.000 0.482 168 T N 1.579 116.069 114.554 -0.107 0.000 2.738 168 T HA 0.162 4.512 4.350 -0.000 0.000 0.294 168 T C 0.807 175.456 174.700 -0.085 0.000 0.914 168 T CA -0.187 61.825 62.100 -0.147 0.000 1.052 168 T CB 0.722 69.386 68.868 -0.341 0.000 0.897 168 T HN 0.057 nan 8.240 nan 0.000 0.522 169 R N 1.789 122.252 120.500 -0.062 0.000 2.127 169 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 169 R C 2.640 178.927 176.300 -0.021 0.000 1.134 169 R CA 1.668 57.738 56.100 -0.049 0.000 0.975 169 R CB -0.196 30.065 30.300 -0.065 0.000 0.865 169 R HN 0.700 nan 8.270 nan 0.000 0.447 170 S N -0.760 114.922 115.700 -0.030 0.000 2.436 170 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 170 S C 1.919 176.520 174.600 0.001 0.000 1.014 170 S CA 0.780 58.973 58.200 -0.012 0.000 0.950 170 S CB 0.145 63.332 63.200 -0.022 0.000 0.784 170 S HN 0.401 nan 8.310 nan 0.000 0.504 171 G N -0.416 108.371 108.800 -0.021 0.000 2.920 171 G HA2 0.048 4.008 3.960 -0.000 0.000 0.208 171 G HA3 0.048 4.008 3.960 -0.000 0.000 0.208 171 G C 0.807 175.700 174.900 -0.012 0.000 1.159 171 G CA 0.035 45.115 45.100 -0.034 0.000 0.784 171 G HN 0.555 nan 8.290 nan 0.000 0.535 172 Y N 1.063 121.311 120.300 -0.086 0.000 2.069 172 Y HA -0.292 4.258 4.550 -0.000 0.000 0.278 172 Y C 2.702 178.556 175.900 -0.076 0.000 1.175 172 Y CA 1.990 60.040 58.100 -0.082 0.000 1.134 172 Y CB -0.054 38.358 38.460 -0.079 0.000 0.965 172 Y HN 0.076 nan 8.280 nan 0.000 0.498 173 V N -0.896 119.005 119.914 -0.021 0.000 2.332 173 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 173 V C 2.250 178.243 176.094 -0.169 0.000 1.055 173 V CA 1.716 63.950 62.300 -0.110 0.000 1.038 173 V CB -0.802 31.013 31.823 -0.014 0.000 0.651 173 V HN 0.392 nan 8.190 nan 0.000 0.450 174 V N -0.298 119.538 119.914 -0.130 0.000 2.358 174 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 174 V C 2.582 178.553 176.094 -0.205 0.000 1.047 174 V CA 1.918 64.129 62.300 -0.147 0.000 1.035 174 V CB -0.774 30.987 31.823 -0.103 0.000 0.658 174 V HN 0.453 nan 8.190 nan 0.000 0.452 175 R N -0.801 119.566 120.500 -0.222 0.000 2.120 175 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 175 R C 2.175 178.315 176.300 -0.266 0.000 1.123 175 R CA 1.304 57.264 56.100 -0.234 0.000 0.975 175 R CB -0.388 29.759 30.300 -0.254 0.000 0.866 175 R HN 0.345 nan 8.270 nan 0.000 0.446 176 L N 0.399 121.400 121.223 -0.370 0.000 2.023 176 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 176 L C 2.281 179.054 176.870 -0.162 0.000 1.073 176 L CA 1.866 56.519 54.840 -0.313 0.000 0.745 176 L CB -0.896 40.889 42.059 -0.456 0.000 0.900 176 L HN 0.084 nan 8.230 nan 0.000 0.435 177 A N -0.490 122.215 122.820 -0.191 0.000 1.917 177 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 177 A C 2.275 179.683 177.584 -0.293 0.000 1.182 177 A CA 2.196 54.116 52.037 -0.195 0.000 0.633 177 A CB -0.648 18.236 19.000 -0.192 0.000 0.819 177 A HN 0.517 nan 8.150 nan 0.000 0.448 178 K N -2.207 117.984 120.400 -0.347 0.000 2.281 178 K HA -0.158 4.162 4.320 -0.000 0.000 0.203 178 K C 1.737 178.258 176.600 -0.132 0.000 1.046 178 K CA 1.465 57.526 56.287 -0.377 0.000 0.938 178 K CB -0.240 32.043 32.500 -0.362 0.000 0.737 178 K HN 0.651 nan 8.250 nan 0.000 0.458 179 Y N 1.372 121.554 120.300 -0.197 0.000 2.420 179 Y HA -0.069 4.481 4.550 -0.000 0.000 0.292 179 Y C 1.364 177.207 175.900 -0.095 0.000 1.119 179 Y CA 0.850 58.877 58.100 -0.121 0.000 1.229 179 Y CB 0.420 38.822 38.460 -0.098 0.000 1.026 179 Y HN -0.062 nan 8.280 nan 0.000 0.554 180 T N -2.011 112.464 114.554 -0.132 0.000 3.278 180 T HA 0.569 4.919 4.350 -0.000 0.000 0.246 180 T C 0.664 175.279 174.700 -0.141 0.000 1.281 180 T CA -0.203 61.790 62.100 -0.178 0.000 1.281 180 T CB -0.433 68.365 68.868 -0.116 0.000 1.064 180 T HN 0.456 nan 8.240 nan 0.000 0.628 181 A N 1.145 123.902 122.820 -0.105 0.000 2.665 181 A HA -0.250 4.070 4.320 -0.000 0.000 0.301 181 A C 0.869 178.581 177.584 0.213 0.000 1.509 181 A CA 1.308 53.377 52.037 0.054 0.000 0.789 181 A CB -2.745 16.256 19.000 0.002 0.000 1.024 181 A HN 1.345 nan 8.150 nan 0.000 0.460 182 Y N -3.035 117.221 120.300 -0.073 0.000 4.929 182 Y HA -0.297 4.253 4.550 -0.000 0.000 0.252 182 Y C 1.175 177.045 175.900 -0.050 0.000 0.950 182 Y CA 1.640 59.708 58.100 -0.054 0.000 1.935 182 Y CB -2.213 36.218 38.460 -0.048 0.000 1.440 182 Y HN 1.599 nan 8.280 nan 0.000 0.567 183 S N 0.591 116.307 115.700 0.026 0.000 2.614 183 S HA 0.661 5.131 4.470 -0.000 0.000 0.265 183 S C 1.101 175.703 174.600 0.002 0.000 1.303 183 S CA -0.211 57.989 58.200 -0.000 0.000 1.000 183 S CB 1.903 65.041 63.200 -0.103 0.000 0.935 183 S HN 0.664 nan 8.310 nan 0.000 0.551 184 A N 1.704 124.547 122.820 0.037 0.000 2.337 184 A HA 0.384 4.704 4.320 -0.000 0.000 0.227 184 A C 0.568 178.190 177.584 0.063 0.000 1.259 184 A CA -0.507 51.555 52.037 0.042 0.000 0.870 184 A CB -0.777 18.258 19.000 0.059 0.000 0.927 184 A HN 0.790 nan 8.150 nan 0.000 0.497 185 L N 0.822 122.089 121.223 0.075 0.000 2.513 185 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 185 L C 1.113 178.073 176.870 0.150 0.000 1.187 185 L CA -0.092 54.858 54.840 0.183 0.000 0.895 185 L CB 0.121 42.290 42.059 0.183 0.000 1.147 185 L HN 0.368 nan 8.230 nan 0.000 0.483 186 N N 2.781 121.547 118.700 0.110 0.000 2.652 186 N HA 0.078 4.818 4.740 -0.000 0.000 0.259 186 N C -1.299 173.929 175.510 -0.469 0.000 1.240 186 N CA -0.035 52.872 53.050 -0.238 0.000 0.951 186 N CB 0.057 38.257 38.487 -0.477 0.000 1.281 186 N HN 0.376 nan 8.380 nan 0.000 0.507 187 Y N -1.230 119.081 120.300 0.018 0.000 2.615 187 Y HA 0.273 4.823 4.550 -0.000 0.000 0.341 187 Y C -0.425 175.515 175.900 0.066 0.000 1.089 187 Y CA -1.617 56.509 58.100 0.043 0.000 1.049 187 Y CB 0.940 39.436 38.460 0.059 0.000 1.296 187 Y HN -0.076 nan 8.280 nan 0.000 0.470 188 D N 2.392 122.935 120.400 0.239 0.000 2.438 188 D HA 0.334 4.974 4.640 -0.000 0.000 0.257 188 D C -2.116 174.324 176.300 0.235 0.000 1.148 188 D CA -2.659 51.470 54.000 0.215 0.000 0.902 188 D CB 1.440 42.309 40.800 0.115 0.000 1.062 188 D HN 0.126 nan 8.370 nan 0.000 0.518 189 P HA -0.123 nan 4.420 nan 0.000 0.223 189 P C 1.286 178.798 177.300 0.353 0.000 1.144 189 P CA 0.508 63.849 63.100 0.402 0.000 0.783 189 P CB 0.058 32.004 31.700 0.409 0.000 0.771 190 F N 2.149 122.255 119.950 0.259 0.000 2.053 190 F HA -0.153 4.374 4.527 -0.000 0.000 0.292 190 F C 2.394 178.217 175.800 0.038 0.000 1.125 190 F CA 2.468 60.562 58.000 0.156 0.000 1.193 190 F CB -1.071 37.977 39.000 0.080 0.000 0.996 190 F HN -0.082 nan 8.300 nan 0.000 0.470 191 T N -1.027 113.596 114.554 0.115 0.000 2.803 191 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 191 T C 1.988 176.563 174.700 -0.209 0.000 1.052 191 T CA 1.807 63.873 62.100 -0.057 0.000 1.136 191 T CB -0.618 68.293 68.868 0.070 0.000 0.864 191 T HN 0.409 nan 8.240 nan 0.000 0.467 192 M N -0.632 118.815 119.600 -0.254 0.000 2.193 192 M HA 0.199 4.679 4.480 -0.000 0.000 0.265 192 M C 1.568 177.448 176.300 -0.699 0.000 1.071 192 M CA 1.476 56.475 55.300 -0.502 0.000 1.140 192 M CB -0.032 32.125 32.600 -0.739 0.000 1.369 192 M HN 0.240 nan 8.290 nan 0.000 0.423 193 F N -0.754 119.126 119.950 -0.117 0.000 2.453 193 F HA 0.138 4.665 4.527 -0.000 0.000 0.284 193 F C 1.798 177.453 175.800 -0.241 0.000 1.065 193 F CA 0.680 58.592 58.000 -0.145 0.000 1.411 193 F CB -0.301 38.643 39.000 -0.094 0.000 1.131 193 F HN -0.069 nan 8.300 nan 0.000 0.582 194 L N -0.995 120.082 121.223 -0.243 0.000 2.463 194 L HA 0.252 4.592 4.340 -0.000 0.000 0.219 194 L C 2.268 178.810 176.870 -0.547 0.000 1.088 194 L CA 0.700 55.301 54.840 -0.397 0.000 0.849 194 L CB -0.584 41.288 42.059 -0.312 0.000 1.012 194 L HN 0.062 nan 8.230 nan 0.000 0.468 195 A N -0.141 122.253 122.820 -0.711 0.000 2.021 195 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 195 A C 0.783 178.241 177.584 -0.210 0.000 1.163 195 A CA 0.562 52.332 52.037 -0.446 0.000 0.676 195 A CB -0.256 18.523 19.000 -0.368 0.000 0.818 195 A HN 0.415 nan 8.150 nan 0.000 0.453 196 N N -0.677 117.904 118.700 -0.198 0.000 2.457 196 N HA 0.364 5.104 4.740 -0.000 0.000 0.290 196 N C -0.892 174.566 175.510 -0.085 0.000 1.232 196 N CA -0.095 52.887 53.050 -0.115 0.000 0.852 196 N CB 1.155 39.575 38.487 -0.112 0.000 1.313 196 N HN 0.217 nan 8.380 nan 0.000 0.522 197 D N -0.373 119.996 120.400 -0.051 0.000 2.462 197 D HA 0.044 4.684 4.640 -0.000 0.000 0.221 197 D C 0.694 176.983 176.300 -0.017 0.000 1.173 197 D CA 0.131 54.111 54.000 -0.033 0.000 0.831 197 D CB 0.249 41.038 40.800 -0.018 0.000 1.001 197 D HN 0.328 nan 8.370 nan 0.000 0.499 198 K N 0.475 120.858 120.400 -0.029 0.000 2.031 198 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 198 K C 0.705 177.300 176.600 -0.008 0.000 1.049 198 K CA 0.627 56.898 56.287 -0.026 0.000 0.939 198 K CB 0.383 32.854 32.500 -0.049 0.000 0.717 198 K HN 0.028 nan 8.250 nan 0.000 0.438 199 R N 0.657 121.155 120.500 -0.004 0.000 2.573 199 R HA 0.133 4.473 4.340 -0.000 0.000 0.272 199 R C -0.568 175.843 176.300 0.184 0.000 1.009 199 R CA -0.577 55.553 56.100 0.050 0.000 1.059 199 R CB 1.354 31.596 30.300 -0.096 0.000 1.112 199 R HN 0.005 nan 8.270 nan 0.000 0.517 200 Q N 1.013 120.935 119.800 0.203 0.000 2.307 200 Q HA 0.175 4.515 4.340 -0.000 0.000 0.262 200 Q C 0.106 176.223 176.000 0.196 0.000 0.961 200 Q CA -0.232 55.670 55.803 0.165 0.000 0.882 200 Q CB 1.935 30.735 28.738 0.103 0.000 1.264 200 Q HN 0.497 nan 8.270 nan 0.000 0.446 201 V N 3.320 123.256 119.914 0.036 0.000 2.379 201 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 201 V C 0.820 176.867 176.094 -0.078 0.000 1.044 201 V CA 1.273 63.454 62.300 -0.197 0.000 1.036 201 V CB -0.452 31.187 31.823 -0.307 0.000 0.664 201 V HN 0.668 nan 8.190 nan 0.000 0.453 202 R N 0.306 120.818 120.500 0.020 0.000 2.442 202 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 202 R C 0.556 176.883 176.300 0.044 0.000 1.069 202 R CA 0.383 56.514 56.100 0.052 0.000 1.022 202 R CB 1.095 31.456 30.300 0.101 0.000 0.976 202 R HN 0.371 nan 8.270 nan 0.000 0.443 203 V N -0.201 119.728 119.914 0.025 0.000 3.411 203 V HA 0.183 4.303 4.120 -0.000 0.000 0.287 203 V C 0.204 176.307 176.094 0.015 0.000 1.543 203 V CA -0.421 61.891 62.300 0.020 0.000 1.028 203 V CB 0.697 32.522 31.823 0.004 0.000 0.840 203 V HN 0.250 nan 8.190 nan 0.000 0.435 204 V N 2.671 122.597 119.914 0.021 0.000 2.509 204 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 204 V C -1.905 174.207 176.094 0.030 0.000 1.047 204 V CA -1.297 61.015 62.300 0.020 0.000 0.952 204 V CB 0.735 32.574 31.823 0.028 0.000 0.988 204 V HN 0.308 nan 8.190 nan 0.000 0.469 205 P HA 0.225 nan 4.420 nan 0.000 0.271 205 P C 0.069 177.385 177.300 0.026 0.000 1.218 205 P CA -0.273 62.840 63.100 0.022 0.000 0.780 205 P CB 0.536 32.244 31.700 0.014 0.000 0.901 206 Q N -0.051 119.765 119.800 0.027 0.000 2.247 206 Q HA 0.105 4.445 4.340 -0.000 0.000 0.204 206 Q C 0.326 176.337 176.000 0.019 0.000 0.872 206 Q CA 0.385 56.206 55.803 0.029 0.000 0.951 206 Q CB 0.238 28.997 28.738 0.034 0.000 1.099 206 Q HN 0.645 nan 8.270 nan 0.000 0.501 207 T N -5.008 109.554 114.554 0.014 0.000 2.907 207 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 207 T C 0.910 175.613 174.700 0.005 0.000 1.043 207 T CA -0.158 61.947 62.100 0.008 0.000 1.003 207 T CB 1.912 70.785 68.868 0.007 0.000 1.084 207 T HN -0.076 nan 8.240 nan 0.000 0.483 208 A N 1.893 124.714 122.820 0.002 0.000 1.930 208 A HA 0.316 4.636 4.320 -0.000 0.000 0.217 208 A C 0.896 178.480 177.584 -0.001 0.000 1.175 208 A CA 0.759 52.795 52.037 -0.001 0.000 0.627 208 A CB -0.814 18.184 19.000 -0.004 0.000 0.815 208 A HN 0.776 nan 8.150 nan 0.000 0.443 209 L N -0.463 120.760 121.223 0.001 0.000 2.334 209 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 209 L C -2.521 174.351 176.870 0.003 0.000 1.020 209 L CA -2.415 52.426 54.840 0.001 0.000 0.812 209 L CB 1.033 43.093 42.059 0.001 0.000 1.264 209 L HN -0.087 nan 8.230 nan 0.000 0.439 210 P HA 0.120 nan 4.420 nan 0.000 0.275 210 P C -0.589 176.714 177.300 0.006 0.000 1.276 210 P CA -0.331 62.772 63.100 0.005 0.000 0.782 210 P CB 0.669 32.373 31.700 0.005 0.000 0.851 211 L N 5.578 126.805 121.223 0.007 0.000 2.455 211 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 211 L C -0.195 176.679 176.870 0.008 0.000 1.174 211 L CA 0.022 54.866 54.840 0.007 0.000 0.869 211 L CB 0.506 42.570 42.059 0.008 0.000 1.130 211 L HN 0.067 nan 8.230 nan 0.000 0.474 212 V N 6.893 126.811 119.914 0.007 0.000 2.446 212 V HA 0.466 4.586 4.120 -0.000 0.000 0.276 212 V C 1.158 177.256 176.094 0.007 0.000 1.030 212 V CA 1.094 63.398 62.300 0.007 0.000 1.033 212 V CB 0.051 31.877 31.823 0.005 0.000 0.993 212 V HN 1.126 nan 8.190 nan 0.000 0.477 213 G N 3.903 112.708 108.800 0.008 0.000 2.480 213 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.193 213 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.193 213 G C 0.476 175.382 174.900 0.011 0.000 1.004 213 G CA 0.482 45.588 45.100 0.009 0.000 0.696 213 G HN 1.459 nan 8.290 nan 0.000 0.478 214 V N -1.654 118.267 119.914 0.011 0.000 3.432 214 V HA 0.547 4.666 4.120 -0.000 0.000 0.298 214 V C 1.424 177.527 176.094 0.014 0.000 1.464 214 V CA 1.516 63.824 62.300 0.014 0.000 1.046 214 V CB 0.621 32.453 31.823 0.015 0.000 0.887 214 V HN 0.361 nan 8.190 nan 0.000 0.441 215 S N 0.797 116.504 115.700 0.012 0.000 2.540 215 S HA 0.436 4.906 4.470 -0.000 0.000 0.218 215 S C 0.572 175.179 174.600 0.013 0.000 0.977 215 S CA -0.353 57.854 58.200 0.013 0.000 0.918 215 S CB 0.128 63.334 63.200 0.010 0.000 0.806 215 S HN 0.503 nan 8.310 nan 0.000 0.496 216 R N 1.073 121.580 120.500 0.013 0.000 2.740 216 R HA 0.604 4.944 4.340 -0.000 0.000 0.282 216 R C 0.952 177.261 176.300 0.014 0.000 0.969 216 R CA 0.148 56.255 56.100 0.013 0.000 0.918 216 R CB 1.037 31.344 30.300 0.011 0.000 1.175 216 R HN 0.280 nan 8.270 nan 0.000 0.464 217 G N 2.424 111.234 108.800 0.015 0.000 2.594 217 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.297 217 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.297 217 G C 0.413 175.324 174.900 0.018 0.000 1.273 217 G CA 0.580 45.690 45.100 0.016 0.000 0.974 217 G HN 0.660 nan 8.290 nan 0.000 0.552 218 K N 1.096 121.506 120.400 0.017 0.000 2.585 218 K HA -0.001 4.319 4.320 -0.000 0.000 0.194 218 K C 1.967 178.578 176.600 0.018 0.000 1.037 218 K CA 1.372 57.669 56.287 0.018 0.000 0.964 218 K CB -0.025 32.484 32.500 0.015 0.000 0.787 218 K HN 0.631 nan 8.250 nan 0.000 0.488 219 E N 0.583 120.793 120.200 0.017 0.000 2.435 219 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 219 E C 0.446 177.058 176.600 0.020 0.000 1.029 219 E CA 0.104 56.514 56.400 0.017 0.000 0.865 219 E CB 0.311 30.020 29.700 0.015 0.000 0.833 219 E HN 0.199 nan 8.360 nan 0.000 0.510 220 R N 0.726 121.239 120.500 0.022 0.000 2.546 220 R HA 0.369 4.709 4.340 -0.000 0.000 0.266 220 R C 0.092 176.410 176.300 0.030 0.000 1.086 220 R CA -0.449 55.666 56.100 0.025 0.000 1.160 220 R CB 0.880 31.196 30.300 0.026 0.000 1.138 220 R HN -0.100 nan 8.270 nan 0.000 0.567 221 R N 1.257 121.777 120.500 0.033 0.000 2.428 221 R HA 0.292 4.632 4.340 -0.000 0.000 0.294 221 R C -2.053 174.276 176.300 0.048 0.000 1.000 221 R CA -1.661 54.464 56.100 0.040 0.000 0.960 221 R CB 0.871 31.195 30.300 0.041 0.000 1.076 221 R HN 0.415 nan 8.270 nan 0.000 0.475 222 P HA -0.017 nan 4.420 nan 0.000 0.272 222 P C 0.188 177.544 177.300 0.093 0.000 1.230 222 P CA -0.378 62.767 63.100 0.076 0.000 0.788 222 P CB 0.595 32.346 31.700 0.085 0.000 0.949 223 L N 1.308 122.606 121.223 0.125 0.000 2.291 223 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 223 L C 1.988 179.013 176.870 0.258 0.000 1.120 223 L CA 1.588 56.517 54.840 0.149 0.000 0.799 223 L CB -1.053 41.105 42.059 0.165 0.000 0.925 223 L HN 0.254 nan 8.230 nan 0.000 0.446 224 S N 0.126 115.985 115.700 0.266 0.000 2.372 224 S HA -0.273 4.197 4.470 -0.000 0.000 0.227 224 S C 1.514 176.146 174.600 0.053 0.000 1.044 224 S CA 1.710 60.055 58.200 0.242 0.000 1.050 224 S CB -0.687 62.637 63.200 0.206 0.000 0.901 224 S HN 0.561 nan 8.310 nan 0.000 0.447 225 D N 1.808 122.247 120.400 0.065 0.000 2.133 225 D HA -0.139 4.501 4.640 -0.000 0.000 0.192 225 D C 2.147 178.462 176.300 0.024 0.000 1.001 225 D CA 1.504 55.530 54.000 0.042 0.000 0.844 225 D CB -0.664 40.179 40.800 0.071 0.000 0.944 225 D HN 0.441 nan 8.370 nan 0.000 0.447 226 A N -0.062 122.770 122.820 0.021 0.000 1.883 226 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 226 A C 2.092 179.664 177.584 -0.021 0.000 1.186 226 A CA 1.406 53.420 52.037 -0.038 0.000 0.624 226 A CB -1.176 17.764 19.000 -0.100 0.000 0.822 226 A HN 0.300 nan 8.150 nan 0.000 0.444 227 Y N -0.015 120.211 120.300 -0.124 0.000 2.181 227 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 227 Y C 2.925 178.673 175.900 -0.253 0.000 1.146 227 Y CA 0.861 58.888 58.100 -0.121 0.000 1.164 227 Y CB -0.729 37.646 38.460 -0.142 0.000 0.982 227 Y HN 0.328 nan 8.280 nan 0.000 0.515 228 A N -0.298 122.331 122.820 -0.318 0.000 1.865 228 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 228 A C 2.309 179.984 177.584 0.151 0.000 1.191 228 A CA 2.485 54.421 52.037 -0.168 0.000 0.623 228 A CB -1.319 17.605 19.000 -0.126 0.000 0.826 228 A HN 0.416 nan 8.150 nan 0.000 0.444 229 T N -1.062 113.544 114.554 0.086 0.000 2.867 229 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 229 T C 1.559 176.242 174.700 -0.029 0.000 1.057 229 T CA 1.255 63.307 62.100 -0.080 0.000 1.136 229 T CB -0.402 68.400 68.868 -0.110 0.000 0.874 229 T HN 0.515 nan 8.240 nan 0.000 0.466 230 F N 1.839 121.702 119.950 -0.146 0.000 2.102 230 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 230 F C 2.510 178.251 175.800 -0.098 0.000 1.105 230 F CA 0.903 58.803 58.000 -0.166 0.000 1.239 230 F CB -0.245 38.659 39.000 -0.160 0.000 0.991 230 F HN 0.167 nan 8.300 nan 0.000 0.474 231 A N 0.850 123.570 122.820 -0.165 0.000 1.883 231 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 231 A C 2.030 179.548 177.584 -0.111 0.000 1.186 231 A CA 1.845 53.766 52.037 -0.194 0.000 0.624 231 A CB -1.318 17.694 19.000 0.019 0.000 0.822 231 A HN 0.562 nan 8.150 nan 0.000 0.444 232 L N -0.937 120.277 121.223 -0.016 0.000 2.079 232 L HA -0.164 4.175 4.340 -0.000 0.000 0.210 232 L C 2.308 179.112 176.870 -0.110 0.000 1.081 232 L CA 2.056 56.882 54.840 -0.024 0.000 0.752 232 L CB -0.390 41.578 42.059 -0.152 0.000 0.896 232 L HN 0.338 nan 8.230 nan 0.000 0.433 233 M N -1.544 117.986 119.600 -0.115 0.000 2.254 233 M HA -0.118 4.361 4.480 -0.000 0.000 0.265 233 M C 2.151 178.392 176.300 -0.098 0.000 1.066 233 M CA 1.296 56.547 55.300 -0.083 0.000 1.123 233 M CB -0.734 31.839 32.600 -0.045 0.000 1.388 233 M HN 0.347 nan 8.290 nan 0.000 0.425 234 M N -0.716 118.779 119.600 -0.175 0.000 2.229 234 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 234 M C 2.396 178.578 176.300 -0.198 0.000 1.063 234 M CA 1.358 56.541 55.300 -0.195 0.000 1.114 234 M CB -1.129 31.278 32.600 -0.322 0.000 1.387 234 M HN 0.345 nan 8.290 nan 0.000 0.420 235 S N 0.975 116.534 115.700 -0.236 0.000 2.357 235 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 235 S C 1.922 176.366 174.600 -0.261 0.000 1.031 235 S CA 0.645 58.642 58.200 -0.338 0.000 0.982 235 S CB -0.189 62.728 63.200 -0.472 0.000 0.853 235 S HN 0.411 nan 8.310 nan 0.000 0.458 236 I N 1.480 121.938 120.570 -0.186 0.000 2.194 236 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 236 I C 2.681 178.699 176.117 -0.165 0.000 1.093 236 I CA 1.427 62.632 61.300 -0.158 0.000 1.355 236 I CB -0.591 37.344 38.000 -0.109 0.000 1.046 236 I HN 0.354 nan 8.210 nan 0.000 0.413 237 S N 0.115 115.736 115.700 -0.132 0.000 2.355 237 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 237 S C 1.659 176.172 174.600 -0.146 0.000 1.031 237 S CA 1.755 59.885 58.200 -0.117 0.000 0.993 237 S CB -0.304 62.858 63.200 -0.063 0.000 0.859 237 S HN 0.499 nan 8.310 nan 0.000 0.453 238 D N 0.746 121.057 120.400 -0.148 0.000 2.269 238 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 238 D C 1.737 177.932 176.300 -0.175 0.000 0.963 238 D CA 0.869 54.784 54.000 -0.142 0.000 0.864 238 D CB -0.024 40.700 40.800 -0.126 0.000 0.936 238 D HN 0.220 nan 8.370 nan 0.000 0.505 239 S N -0.617 114.959 115.700 -0.207 0.000 2.461 239 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 239 S C 1.625 176.092 174.600 -0.223 0.000 1.005 239 S CA 0.374 58.444 58.200 -0.218 0.000 0.942 239 S CB 0.008 63.082 63.200 -0.210 0.000 0.776 239 S HN 0.375 nan 8.310 nan 0.000 0.514 240 L N 0.595 121.666 121.223 -0.253 0.000 2.628 240 L HA 0.341 4.681 4.340 -0.000 0.000 0.229 240 L C 1.268 177.973 176.870 -0.275 0.000 1.137 240 L CA 0.030 54.694 54.840 -0.294 0.000 0.909 240 L CB -0.943 40.877 42.059 -0.399 0.000 1.137 240 L HN 0.358 nan 8.230 nan 0.000 0.470 241 G N 1.370 110.042 108.800 -0.214 0.000 2.338 241 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.296 241 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.296 241 G C 0.123 174.899 174.900 -0.207 0.000 1.040 241 G CA 0.868 45.865 45.100 -0.172 0.000 1.004 241 G HN 0.381 nan 8.290 nan 0.000 0.509 242 T N -0.916 113.502 114.554 -0.227 0.000 2.604 242 T HA 0.715 5.065 4.350 -0.000 0.000 0.267 242 T C -0.158 174.484 174.700 -0.096 0.000 0.923 242 T CA 0.230 62.183 62.100 -0.245 0.000 1.077 242 T CB 1.084 69.600 68.868 -0.587 0.000 1.392 242 T HN 1.100 nan 8.240 nan 0.000 0.531 243 N N -1.289 117.404 118.700 -0.011 0.000 2.416 243 N HA 0.327 5.067 4.740 -0.000 0.000 0.276 243 N C 0.891 176.495 175.510 0.156 0.000 1.261 243 N CA -0.586 52.507 53.050 0.071 0.000 0.790 243 N CB 0.331 38.866 38.487 0.080 0.000 1.554 243 N HN 0.541 nan 8.380 nan 0.000 0.481 244 C N -0.625 118.785 119.300 0.182 0.000 2.385 244 C HA -0.206 4.254 4.460 -0.000 0.000 0.275 244 C C 2.476 177.642 174.990 0.294 0.000 1.199 244 C CA 1.726 60.912 59.018 0.281 0.000 1.782 244 C CB -1.773 26.173 27.740 0.342 0.000 2.068 244 C HN 0.946 nan 8.230 nan 0.000 0.471 245 T N -1.895 112.790 114.554 0.218 0.000 3.163 245 T HA -0.094 4.256 4.350 -0.000 0.000 0.260 245 T C 1.231 176.023 174.700 0.153 0.000 1.156 245 T CA 0.650 62.842 62.100 0.153 0.000 1.072 245 T CB -0.654 68.273 68.868 0.099 0.000 0.937 245 T HN 0.518 nan 8.240 nan 0.000 0.528 246 F N 0.269 120.238 119.950 0.031 0.000 2.456 246 F HA 0.185 4.712 4.527 -0.000 0.000 0.298 246 F C 1.968 177.756 175.800 -0.021 0.000 1.104 246 F CA -0.046 57.958 58.000 0.006 0.000 1.435 246 F CB -0.103 38.897 39.000 -0.000 0.000 1.078 246 F HN 0.303 nan 8.300 nan 0.000 0.546 247 C N -1.383 117.967 119.300 0.085 0.000 2.378 247 C HA 0.247 4.707 4.460 -0.000 0.000 0.389 247 C C 0.564 175.389 174.990 -0.275 0.000 1.394 247 C CA -0.247 58.690 59.018 -0.135 0.000 2.275 247 C CB -0.514 27.142 27.740 -0.141 0.000 2.567 247 C HN 0.186 nan 8.230 nan 0.000 0.556 248 H N 0.718 119.779 119.070 -0.015 0.000 2.710 248 H HA 0.291 4.847 4.556 -0.000 0.000 0.361 248 H C -0.908 174.351 175.328 -0.115 0.000 1.175 248 H CA -0.261 55.740 56.048 -0.078 0.000 1.206 248 H CB 0.903 30.712 29.762 0.078 0.000 1.750 248 H HN 0.127 nan 8.280 nan 0.000 0.553 249 N N 0.786 119.461 118.700 -0.041 0.000 2.462 249 N HA 0.113 4.853 4.740 -0.000 0.000 0.242 249 N C 0.568 175.886 175.510 -0.320 0.000 1.010 249 N CA -0.234 52.739 53.050 -0.129 0.000 0.939 249 N CB 1.054 39.475 38.487 -0.110 0.000 1.127 249 N HN 0.697 nan 8.380 nan 0.000 0.509 250 A N 3.417 125.977 122.820 -0.434 0.000 2.285 250 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 250 A C 1.862 179.063 177.584 -0.638 0.000 1.188 250 A CA 1.152 52.667 52.037 -0.870 0.000 0.707 250 A CB -0.534 18.095 19.000 -0.617 0.000 0.771 250 A HN 0.875 nan 8.150 nan 0.000 0.488 251 Q N -0.842 118.736 119.800 -0.370 0.000 2.084 251 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 251 Q C 0.365 176.209 176.000 -0.260 0.000 0.978 251 Q CA 1.653 57.307 55.803 -0.247 0.000 0.844 251 Q CB 0.025 28.667 28.738 -0.160 0.000 0.898 251 Q HN 0.478 nan 8.270 nan 0.000 0.426 252 T N -0.718 113.660 114.554 -0.294 0.000 3.262 252 T HA 0.263 4.613 4.350 -0.000 0.000 0.336 252 T C -0.190 174.379 174.700 -0.218 0.000 0.911 252 T CA -0.551 61.424 62.100 -0.209 0.000 1.154 252 T CB -0.249 68.554 68.868 -0.109 0.000 1.007 252 T HN 0.166 nan 8.240 nan 0.000 0.488 253 F N 2.254 122.104 119.950 -0.167 0.000 2.192 253 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 253 F C 2.580 178.284 175.800 -0.159 0.000 1.079 253 F CA 1.562 59.389 58.000 -0.288 0.000 1.303 253 F CB 0.125 38.840 39.000 -0.475 0.000 1.024 253 F HN 0.667 nan 8.300 nan 0.000 0.494 254 E N -0.319 119.933 120.200 0.087 0.000 2.358 254 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 254 E C 0.551 177.197 176.600 0.077 0.000 1.010 254 E CA 0.478 56.932 56.400 0.089 0.000 0.856 254 E CB -0.386 29.366 29.700 0.086 0.000 0.795 254 E HN 0.230 nan 8.360 nan 0.000 0.504 255 S N 0.244 115.940 115.700 -0.007 0.000 2.646 255 S HA 0.450 4.920 4.470 -0.000 0.000 0.276 255 S C -0.754 173.763 174.600 -0.138 0.000 1.222 255 S CA -0.787 57.426 58.200 0.023 0.000 1.014 255 S CB 0.689 63.892 63.200 0.004 0.000 0.991 255 S HN 0.265 nan 8.310 nan 0.000 0.533 256 W N -0.112 121.188 121.300 -0.001 0.000 3.630 256 W HA 0.661 5.321 4.660 -0.000 0.000 0.433 256 W C 1.070 177.573 176.519 -0.027 0.000 1.279 256 W CA 0.583 57.917 57.345 -0.018 0.000 0.929 256 W CB -0.602 28.829 29.460 -0.049 0.000 2.266 256 W HN 0.998 nan 8.180 nan 0.000 0.658 257 G N 0.888 109.838 108.800 0.251 0.000 2.523 257 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.271 257 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.271 257 G C 0.545 175.477 174.900 0.053 0.000 1.146 257 G CA 0.656 45.823 45.100 0.111 0.000 0.961 257 G HN 0.501 nan 8.290 nan 0.000 0.549 258 K N 0.896 121.302 120.400 0.011 0.000 2.444 258 K HA 0.273 4.593 4.320 -0.000 0.000 0.193 258 K C 1.592 178.168 176.600 -0.040 0.000 1.024 258 K CA 0.757 57.034 56.287 -0.017 0.000 1.077 258 K CB 0.207 32.685 32.500 -0.037 0.000 0.833 258 K HN 0.205 nan 8.250 nan 0.000 0.517 259 K N 0.540 120.910 120.400 -0.050 0.000 2.426 259 K HA 0.177 4.497 4.320 -0.000 0.000 0.193 259 K C 0.115 176.630 176.600 -0.141 0.000 1.028 259 K CA 0.252 56.484 56.287 -0.091 0.000 1.047 259 K CB 0.604 33.048 32.500 -0.094 0.000 0.821 259 K HN -0.065 nan 8.250 nan 0.000 0.513 260 S N 0.412 116.024 115.700 -0.147 0.000 2.599 260 S HA 0.361 4.831 4.470 -0.000 0.000 0.294 260 S C -0.215 174.303 174.600 -0.137 0.000 1.094 260 S CA -0.821 57.229 58.200 -0.250 0.000 0.931 260 S CB 2.239 65.130 63.200 -0.514 0.000 1.093 260 S HN 0.314 nan 8.310 nan 0.000 0.488 261 T N -0.685 113.770 114.554 -0.166 0.000 2.927 261 T HA 0.458 4.808 4.350 -0.000 0.000 0.281 261 T C -2.280 172.387 174.700 -0.054 0.000 0.998 261 T CA -1.975 60.049 62.100 -0.126 0.000 1.019 261 T CB 0.761 69.495 68.868 -0.224 0.000 1.061 261 T HN 0.186 nan 8.240 nan 0.000 0.518 262 P HA -0.049 nan 4.420 nan 0.000 0.223 262 P C 1.225 178.572 177.300 0.080 0.000 1.144 262 P CA 0.854 63.983 63.100 0.049 0.000 0.783 262 P CB 0.028 31.744 31.700 0.028 0.000 0.771 263 Q N -1.031 118.758 119.800 -0.018 0.000 2.230 263 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 263 Q C 2.257 178.337 176.000 0.134 0.000 0.963 263 Q CA 1.043 56.871 55.803 0.041 0.000 0.866 263 Q CB -0.690 27.995 28.738 -0.088 0.000 0.931 263 Q HN 0.214 nan 8.270 nan 0.000 0.452 264 R N 0.060 120.593 120.500 0.055 0.000 2.081 264 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 264 R C 1.952 178.498 176.300 0.409 0.000 1.131 264 R CA 1.298 57.437 56.100 0.064 0.000 0.960 264 R CB -0.251 29.855 30.300 -0.324 0.000 0.856 264 R HN 0.284 nan 8.270 nan 0.000 0.436 265 A N 1.315 124.438 122.820 0.506 0.000 1.933 265 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 265 A C 2.057 180.016 177.584 0.626 0.000 1.175 265 A CA 1.227 53.603 52.037 0.565 0.000 0.628 265 A CB -0.389 18.864 19.000 0.422 0.000 0.814 265 A HN 0.292 nan 8.150 nan 0.000 0.444 266 I N -0.086 120.788 120.570 0.507 0.000 2.252 266 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 266 I C 2.873 179.380 176.117 0.650 0.000 1.102 266 I CA 1.491 63.138 61.300 0.578 0.000 1.385 266 I CB -1.672 36.545 38.000 0.361 0.000 1.064 266 I HN 0.348 nan 8.210 nan 0.000 0.414 267 A N -0.162 122.931 122.820 0.454 0.000 2.019 267 A HA -0.241 4.078 4.320 -0.000 0.000 0.219 267 A C 2.183 179.902 177.584 0.225 0.000 1.164 267 A CA 1.061 53.279 52.037 0.302 0.000 0.644 267 A CB -1.074 18.038 19.000 0.188 0.000 0.805 267 A HN 0.596 nan 8.150 nan 0.000 0.449 268 W N -0.417 120.982 121.300 0.165 0.000 2.335 268 W HA -0.210 4.450 4.660 -0.000 0.000 0.311 268 W C 1.776 178.241 176.519 -0.090 0.000 1.213 268 W CA 2.011 59.358 57.345 0.004 0.000 1.274 268 W CB -0.504 28.904 29.460 -0.087 0.000 1.148 268 W HN 0.456 nan 8.180 nan 0.000 0.498 269 W N 0.076 121.541 121.300 0.276 0.000 2.425 269 W HA 0.024 4.684 4.660 -0.000 0.000 0.277 269 W C 2.597 178.961 176.519 -0.259 0.000 1.231 269 W CA 1.470 58.882 57.345 0.112 0.000 1.248 269 W CB -1.069 28.623 29.460 0.386 0.000 1.117 269 W HN 0.006 nan 8.180 nan 0.000 0.568 270 G N 0.572 109.258 108.800 -0.190 0.000 2.432 270 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 270 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 270 G C 1.394 176.009 174.900 -0.476 0.000 1.135 270 G CA 1.101 45.761 45.100 -0.733 0.000 0.767 270 G HN 0.105 nan 8.290 nan 0.000 0.550 271 I N 0.300 120.639 120.570 -0.385 0.000 2.142 271 I HA -0.099 4.071 4.170 -0.000 0.000 0.240 271 I C 2.943 178.806 176.117 -0.424 0.000 1.078 271 I CA 1.093 62.166 61.300 -0.379 0.000 1.343 271 I CB -0.676 37.064 38.000 -0.433 0.000 1.046 271 I HN 0.070 nan 8.210 nan 0.000 0.405 272 R N 0.598 120.792 120.500 -0.511 0.000 2.080 272 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 272 R C 2.329 178.255 176.300 -0.624 0.000 1.137 272 R CA 1.618 57.462 56.100 -0.426 0.000 0.943 272 R CB -0.883 29.262 30.300 -0.258 0.000 0.846 272 R HN 0.366 nan 8.270 nan 0.000 0.431 273 M N -0.108 118.853 119.600 -1.066 0.000 2.082 273 M HA -0.177 4.303 4.480 -0.000 0.000 0.258 273 M C 1.973 177.783 176.300 -0.817 0.000 1.069 273 M CA 2.055 56.374 55.300 -1.636 0.000 1.102 273 M CB -0.275 31.504 32.600 -1.369 0.000 1.336 273 M HN 0.119 nan 8.290 nan 0.000 0.404 274 V N 0.419 120.022 119.914 -0.518 0.000 2.759 274 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 274 V C 2.143 178.117 176.094 -0.201 0.000 1.080 274 V CA 1.790 63.921 62.300 -0.282 0.000 1.101 274 V CB -0.665 31.049 31.823 -0.181 0.000 0.698 274 V HN 0.553 nan 8.190 nan 0.000 0.477 275 R N -0.288 120.071 120.500 -0.235 0.000 2.075 275 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 275 R C 2.164 178.430 176.300 -0.057 0.000 1.126 275 R CA 1.733 57.747 56.100 -0.144 0.000 0.963 275 R CB -0.478 29.736 30.300 -0.144 0.000 0.858 275 R HN 0.557 nan 8.270 nan 0.000 0.435 276 D N 0.830 121.200 120.400 -0.050 0.000 2.088 276 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 276 D C 1.940 178.369 176.300 0.215 0.000 0.992 276 D CA 1.343 55.428 54.000 0.141 0.000 0.831 276 D CB -0.152 40.814 40.800 0.276 0.000 0.973 276 D HN 0.065 nan 8.370 nan 0.000 0.447 277 L N 0.252 121.532 121.223 0.094 0.000 2.043 277 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 277 L C 2.319 179.296 176.870 0.179 0.000 1.075 277 L CA 1.110 56.041 54.840 0.151 0.000 0.752 277 L CB -0.806 41.218 42.059 -0.057 0.000 0.891 277 L HN 0.071 nan 8.230 nan 0.000 0.432 278 N N 0.221 118.966 118.700 0.075 0.000 2.028 278 N HA -0.156 4.584 4.740 -0.000 0.000 0.194 278 N C 1.953 177.508 175.510 0.076 0.000 1.050 278 N CA 1.595 54.690 53.050 0.075 0.000 0.848 278 N CB -0.295 38.212 38.487 0.034 0.000 1.038 278 N HN 0.285 nan 8.380 nan 0.000 0.423 279 M N 0.407 120.039 119.600 0.053 0.000 2.067 279 M HA -0.099 4.381 4.480 -0.000 0.000 0.260 279 M C 0.803 177.119 176.300 0.027 0.000 1.069 279 M CA 1.341 56.661 55.300 0.034 0.000 1.117 279 M CB -0.227 32.387 32.600 0.023 0.000 1.334 279 M HN 0.048 nan 8.290 nan 0.000 0.407 280 N N -1.441 117.282 118.700 0.040 0.000 2.398 280 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 280 N C 0.265 175.577 175.510 -0.329 0.000 1.122 280 N CA 0.741 53.730 53.050 -0.102 0.000 0.866 280 N CB 0.356 38.802 38.487 -0.069 0.000 0.970 280 N HN 0.384 nan 8.380 nan 0.000 0.462 281 Y N -1.277 119.052 120.300 0.047 0.000 3.147 281 Y HA 0.281 4.831 4.550 -0.000 0.000 0.219 281 Y C 1.576 177.499 175.900 0.038 0.000 1.021 281 Y CA -0.223 57.907 58.100 0.049 0.000 1.440 281 Y CB 0.210 38.704 38.460 0.056 0.000 1.472 281 Y HN -0.191 nan 8.280 nan 0.000 0.408 282 L N -0.266 121.094 121.223 0.229 0.000 2.072 282 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 282 L C 2.478 179.392 176.870 0.073 0.000 1.079 282 L CA 1.351 56.265 54.840 0.124 0.000 0.752 282 L CB -0.623 41.486 42.059 0.084 0.000 0.906 282 L HN 0.245 nan 8.230 nan 0.000 0.436 283 A N 0.411 123.271 122.820 0.066 0.000 1.930 283 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 283 A C -0.216 177.384 177.584 0.027 0.000 1.175 283 A CA 1.135 53.196 52.037 0.040 0.000 0.627 283 A CB -1.642 17.381 19.000 0.038 0.000 0.815 283 A HN 0.259 nan 8.150 nan 0.000 0.443 284 P HA -0.039 nan 4.420 nan 0.000 0.230 284 P C 0.888 178.200 177.300 0.020 0.000 1.158 284 P CA 0.618 63.725 63.100 0.011 0.000 0.769 284 P CB -0.182 31.513 31.700 -0.009 0.000 0.807 285 L N -0.019 121.224 121.223 0.033 0.000 2.622 285 L HA -0.062 4.278 4.340 -0.000 0.000 0.233 285 L C 1.773 178.650 176.870 0.012 0.000 1.156 285 L CA 0.468 55.330 54.840 0.036 0.000 0.866 285 L CB -0.992 41.103 42.059 0.060 0.000 0.980 285 L HN 0.109 nan 8.230 nan 0.000 0.448 286 N N 0.831 119.535 118.700 0.006 0.000 2.459 286 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 286 N C 1.642 177.144 175.510 -0.015 0.000 1.046 286 N CA 1.118 54.164 53.050 -0.006 0.000 0.904 286 N CB -0.222 38.266 38.487 0.002 0.000 0.964 286 N HN 0.238 nan 8.380 nan 0.000 0.444 287 A N 0.796 123.614 122.820 -0.005 0.000 1.873 287 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 287 A C 2.101 179.678 177.584 -0.012 0.000 1.186 287 A CA 1.548 53.581 52.037 -0.005 0.000 0.616 287 A CB -0.729 18.273 19.000 0.004 0.000 0.823 287 A HN 0.391 nan 8.150 nan 0.000 0.442 288 S N -0.412 115.286 115.700 -0.003 0.000 2.603 288 S HA 0.346 4.816 4.470 -0.000 0.000 0.220 288 S C 0.314 174.854 174.600 -0.099 0.000 0.967 288 S CA -0.069 58.129 58.200 -0.003 0.000 0.920 288 S CB -0.439 62.796 63.200 0.059 0.000 0.773 288 S HN 0.382 nan 8.310 nan 0.000 0.529 289 L N 1.916 123.050 121.223 -0.148 0.000 2.344 289 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 289 L C -2.396 174.286 176.870 -0.313 0.000 1.035 289 L CA -2.626 52.021 54.840 -0.323 0.000 0.807 289 L CB 0.284 42.212 42.059 -0.217 0.000 1.237 289 L HN -0.133 nan 8.230 nan 0.000 0.442 290 P HA 0.071 nan 4.420 nan 0.000 0.272 290 P C 0.164 177.387 177.300 -0.129 0.000 1.223 290 P CA -0.337 62.615 63.100 -0.248 0.000 0.784 290 P CB 0.944 32.512 31.700 -0.220 0.000 0.923 291 A N 2.131 124.906 122.820 -0.074 0.000 2.024 291 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 291 A C 2.170 179.740 177.584 -0.023 0.000 1.164 291 A CA 1.947 53.960 52.037 -0.040 0.000 0.643 291 A CB -1.527 17.457 19.000 -0.028 0.000 0.806 291 A HN 0.562 nan 8.150 nan 0.000 0.451 292 S N -0.366 115.320 115.700 -0.022 0.000 2.402 292 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 292 S C 2.002 176.617 174.600 0.025 0.000 1.030 292 S CA 1.386 59.587 58.200 0.003 0.000 1.003 292 S CB -0.240 62.972 63.200 0.020 0.000 0.813 292 S HN 0.540 nan 8.310 nan 0.000 0.477 293 R N 0.640 121.149 120.500 0.015 0.000 2.173 293 R HA 0.280 4.620 4.340 -0.000 0.000 0.208 293 R C 0.735 177.110 176.300 0.126 0.000 1.035 293 R CA 0.200 56.335 56.100 0.059 0.000 1.004 293 R CB -0.911 29.384 30.300 -0.007 0.000 0.917 293 R HN 0.404 nan 8.270 nan 0.000 0.462 294 L N -0.767 120.503 121.223 0.078 0.000 2.466 294 L HA 0.409 4.749 4.340 -0.000 0.000 0.257 294 L C 1.281 178.251 176.870 0.167 0.000 1.189 294 L CA -0.416 54.500 54.840 0.128 0.000 0.813 294 L CB 0.276 42.370 42.059 0.058 0.000 1.118 294 L HN -0.035 nan 8.230 nan 0.000 0.471 295 G N -0.582 108.357 108.800 0.231 0.000 2.535 295 G HA2 0.336 4.296 3.960 -0.000 0.000 0.303 295 G HA3 0.336 4.296 3.960 -0.000 0.000 0.303 295 G C 0.490 175.390 174.900 0.000 0.000 1.237 295 G CA -0.710 44.448 45.100 0.096 0.000 0.986 295 G HN 0.658 nan 8.290 nan 0.000 0.494 296 R N -1.044 119.419 120.500 -0.063 0.000 2.249 296 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 296 R C 1.236 177.528 176.300 -0.014 0.000 1.121 296 R CA 1.278 57.349 56.100 -0.048 0.000 0.997 296 R CB 0.012 30.272 30.300 -0.067 0.000 0.867 296 R HN 0.527 nan 8.270 nan 0.000 0.465 297 Q N -1.314 118.496 119.800 0.016 0.000 2.155 297 Q HA 0.247 4.586 4.340 -0.000 0.000 0.273 297 Q C 0.259 176.274 176.000 0.026 0.000 0.857 297 Q CA 0.226 56.039 55.803 0.017 0.000 1.116 297 Q CB 1.720 30.468 28.738 0.017 0.000 1.209 297 Q HN 0.319 nan 8.270 nan 0.000 0.460 298 G N 1.599 110.417 108.800 0.029 0.000 2.168 298 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 298 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 298 G C 0.051 174.976 174.900 0.042 0.000 0.997 298 G CA 0.606 45.723 45.100 0.028 0.000 0.708 298 G HN 0.467 nan 8.290 nan 0.000 0.520 299 E N 0.554 120.796 120.200 0.071 0.000 2.313 299 E HA 0.689 5.039 4.350 -0.000 0.000 0.272 299 E C 0.522 177.159 176.600 0.061 0.000 1.038 299 E CA -0.068 56.371 56.400 0.067 0.000 0.863 299 E CB 1.354 31.104 29.700 0.083 0.000 1.060 299 E HN 0.931 nan 8.360 nan 0.000 0.402 300 A N 3.701 126.525 122.820 0.006 0.000 2.346 300 A HA 0.442 4.762 4.320 -0.000 0.000 0.252 300 A C -2.184 175.289 177.584 -0.185 0.000 1.089 300 A CA -1.220 50.789 52.037 -0.045 0.000 0.797 300 A CB -0.403 18.581 19.000 -0.028 0.000 1.047 300 A HN 0.561 nan 8.150 nan 0.000 0.494 301 P HA 0.355 nan 4.420 nan 0.000 0.280 301 P C -0.745 176.371 177.300 -0.307 0.000 1.244 301 P CA -0.005 62.733 63.100 -0.604 0.000 0.784 301 P CB 0.874 32.221 31.700 -0.588 0.000 0.913 302 Q N 0.852 120.477 119.800 -0.292 0.000 2.486 302 Q HA 0.790 5.130 4.340 -0.000 0.000 0.274 302 Q C -0.583 175.359 176.000 -0.096 0.000 1.076 302 Q CA -1.137 54.618 55.803 -0.080 0.000 0.872 302 Q CB 1.648 30.480 28.738 0.156 0.000 1.383 302 Q HN 0.425 nan 8.270 nan 0.000 0.478 303 A N 0.689 123.538 122.820 0.049 0.000 2.294 303 A HA 0.644 4.964 4.320 -0.000 0.000 0.330 303 A C -1.063 176.648 177.584 0.212 0.000 1.133 303 A CA -0.325 51.740 52.037 0.046 0.000 0.836 303 A CB 0.620 19.620 19.000 -0.000 0.000 1.190 303 A HN 0.771 nan 8.150 nan 0.000 0.492 304 D N -1.420 119.065 120.400 0.142 0.000 2.837 304 D HA 0.308 4.948 4.640 -0.000 0.000 0.294 304 D C 0.752 177.111 176.300 0.098 0.000 1.158 304 D CA 0.012 54.140 54.000 0.214 0.000 1.073 304 D CB 0.150 41.141 40.800 0.318 0.000 1.419 304 D HN 0.256 nan 8.370 nan 0.000 0.584 305 C N -0.762 118.576 119.300 0.063 0.000 2.446 305 C HA 0.031 4.491 4.460 -0.000 0.000 0.277 305 C C 2.548 177.576 174.990 0.064 0.000 1.275 305 C CA 0.858 59.897 59.018 0.035 0.000 1.727 305 C CB -1.180 26.506 27.740 -0.090 0.000 2.010 305 C HN 0.633 nan 8.230 nan 0.000 0.486 306 R N 1.043 121.533 120.500 -0.017 0.000 2.103 306 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 306 R C 2.091 178.343 176.300 -0.080 0.000 1.142 306 R CA 2.144 58.181 56.100 -0.105 0.000 0.960 306 R CB -0.580 29.616 30.300 -0.173 0.000 0.858 306 R HN 0.567 nan 8.270 nan 0.000 0.439 307 T N -0.160 114.397 114.554 0.005 0.000 2.592 307 T HA -0.303 4.047 4.350 -0.000 0.000 0.267 307 T C 1.976 176.656 174.700 -0.033 0.000 1.060 307 T CA 1.739 63.847 62.100 0.014 0.000 1.167 307 T CB -0.585 68.273 68.868 -0.016 0.000 0.863 307 T HN 0.417 nan 8.240 nan 0.000 0.431 308 C N 0.515 119.787 119.300 -0.047 0.000 2.543 308 C HA 0.016 4.476 4.460 -0.000 0.000 0.281 308 C C 2.693 177.586 174.990 -0.163 0.000 1.276 308 C CA 0.110 59.053 59.018 -0.125 0.000 1.700 308 C CB -1.178 26.473 27.740 -0.148 0.000 2.093 308 C HN 0.649 nan 8.230 nan 0.000 0.488 309 H N 0.151 119.156 119.070 -0.108 0.000 2.353 309 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 309 H C 0.801 176.015 175.328 -0.189 0.000 1.090 309 H CA 1.072 57.036 56.048 -0.140 0.000 1.327 309 H CB -0.408 29.275 29.762 -0.132 0.000 1.383 309 H HN 0.594 nan 8.280 nan 0.000 0.508 310 Q N -0.774 118.934 119.800 -0.154 0.000 2.435 310 Q HA -0.219 4.121 4.340 -0.000 0.000 0.286 310 Q C 0.721 176.587 176.000 -0.223 0.000 1.229 310 Q CA 0.326 55.948 55.803 -0.302 0.000 0.884 310 Q CB -1.683 26.966 28.738 -0.148 0.000 1.245 310 Q HN 0.863 nan 8.270 nan 0.000 0.488 311 G N -2.082 106.599 108.800 -0.199 0.000 2.142 311 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 311 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 311 G C -0.105 174.695 174.900 -0.167 0.000 1.015 311 G CA -0.046 44.952 45.100 -0.171 0.000 0.716 311 G HN 0.408 nan 8.290 nan 0.000 0.508 312 V N 0.220 120.031 119.914 -0.172 0.000 2.760 312 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 312 V C 1.690 177.671 176.094 -0.189 0.000 1.077 312 V CA 0.139 62.271 62.300 -0.280 0.000 0.910 312 V CB 1.604 33.138 31.823 -0.481 0.000 1.008 312 V HN 0.663 nan 8.190 nan 0.000 0.424 313 T N 1.102 115.493 114.554 -0.272 0.000 2.699 313 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 313 T C 0.654 175.382 174.700 0.047 0.000 1.036 313 T CA 1.233 63.210 62.100 -0.204 0.000 1.147 313 T CB -0.057 68.618 68.868 -0.323 0.000 0.862 313 T HN 0.499 nan 8.240 nan 0.000 0.446 314 K N 2.244 122.607 120.400 -0.062 0.000 2.244 314 K HA 0.438 4.758 4.320 -0.000 0.000 0.260 314 K C -2.986 173.523 176.600 -0.153 0.000 0.951 314 K CA -2.760 53.500 56.287 -0.045 0.000 0.826 314 K CB 1.910 34.392 32.500 -0.031 0.000 1.108 314 K HN 0.092 nan 8.250 nan 0.000 0.433 315 P HA 0.091 nan 4.420 nan 0.000 0.276 315 P C -0.182 177.076 177.300 -0.070 0.000 1.230 315 P CA -0.086 62.877 63.100 -0.228 0.000 0.776 315 P CB 0.443 31.927 31.700 -0.359 0.000 0.888 316 L N 1.813 123.052 121.223 0.028 0.000 4.001 316 L HA -0.249 4.091 4.340 -0.000 0.000 0.413 316 L C 0.100 177.192 176.870 0.370 0.000 1.185 316 L CA 0.146 55.125 54.840 0.232 0.000 0.963 316 L CB -2.562 39.622 42.059 0.209 0.000 1.976 316 L HN 0.427 nan 8.230 nan 0.000 0.939 317 F N -0.947 119.032 119.950 0.048 0.000 3.100 317 F HA -0.237 4.290 4.527 -0.000 0.000 0.283 317 F C 1.629 177.461 175.800 0.054 0.000 0.900 317 F CA 1.563 59.594 58.000 0.051 0.000 1.010 317 F CB -1.669 37.364 39.000 0.054 0.000 1.029 317 F HN 0.501 nan 8.300 nan 0.000 0.637 318 G N -1.240 107.641 108.800 0.135 0.000 2.176 318 G HA2 0.015 3.975 3.960 -0.000 0.000 0.253 318 G HA3 0.015 3.975 3.960 -0.000 0.000 0.253 318 G C 0.321 175.294 174.900 0.122 0.000 0.979 318 G CA -0.062 45.101 45.100 0.105 0.000 0.641 318 G HN 1.543 nan 8.290 nan 0.000 0.530 319 A N -0.067 122.860 122.820 0.179 0.000 2.462 319 A HA 0.721 5.040 4.320 -0.000 0.000 0.243 319 A C 0.743 178.420 177.584 0.154 0.000 1.076 319 A CA 1.256 53.393 52.037 0.167 0.000 0.773 319 A CB 0.727 19.887 19.000 0.268 0.000 1.010 319 A HN 1.934 nan 8.150 nan 0.000 0.493 320 S N 1.213 116.950 115.700 0.062 0.000 2.570 320 S HA 0.684 5.154 4.470 -0.000 0.000 0.286 320 S C 0.091 174.689 174.600 -0.002 0.000 1.099 320 S CA -0.855 57.381 58.200 0.059 0.000 0.913 320 S CB 1.235 64.463 63.200 0.047 0.000 1.085 320 S HN 0.617 nan 8.310 nan 0.000 0.480 321 R N 2.170 122.704 120.500 0.057 0.000 2.549 321 R HA 0.230 4.569 4.340 -0.000 0.000 0.344 321 R C 1.321 177.714 176.300 0.156 0.000 0.979 321 R CA -0.224 55.939 56.100 0.104 0.000 1.140 321 R CB -0.813 29.659 30.300 0.286 0.000 1.377 321 R HN 0.671 nan 8.270 nan 0.000 0.541 322 L N 1.875 123.159 121.223 0.102 0.000 2.034 322 L HA -0.266 4.074 4.340 -0.000 0.000 0.217 322 L C 1.803 178.718 176.870 0.074 0.000 1.077 322 L CA 2.110 57.005 54.840 0.092 0.000 0.769 322 L CB -0.056 42.039 42.059 0.059 0.000 0.890 322 L HN 0.062 nan 8.230 nan 0.000 0.435 323 K N -1.179 119.240 120.400 0.031 0.000 2.217 323 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 323 K C 1.533 178.109 176.600 -0.039 0.000 1.051 323 K CA 1.126 57.413 56.287 0.000 0.000 0.952 323 K CB -0.193 32.299 32.500 -0.014 0.000 0.736 323 K HN 0.370 nan 8.250 nan 0.000 0.453 324 D N -0.096 120.258 120.400 -0.076 0.000 2.194 324 D HA -0.070 4.570 4.640 -0.000 0.000 0.204 324 D C 0.015 176.039 176.300 -0.460 0.000 0.964 324 D CA 1.118 54.945 54.000 -0.287 0.000 0.846 324 D CB 0.210 40.809 40.800 -0.335 0.000 0.962 324 D HN 0.227 nan 8.370 nan 0.000 0.490 325 Y N -0.504 119.852 120.300 0.093 0.000 2.511 325 Y HA 0.257 4.807 4.550 -0.000 0.000 0.356 325 Y C -1.809 174.143 175.900 0.087 0.000 1.002 325 Y CA -1.869 56.298 58.100 0.111 0.000 1.127 325 Y CB 1.473 40.059 38.460 0.209 0.000 1.137 325 Y HN -0.115 nan 8.280 nan 0.000 0.652 326 P HA -0.195 nan 4.420 nan 0.000 0.222 326 P C 0.569 177.943 177.300 0.124 0.000 1.142 326 P CA 1.457 64.625 63.100 0.113 0.000 0.788 326 P CB 0.310 32.051 31.700 0.069 0.000 0.767 327 E N -0.304 119.988 120.200 0.154 0.000 2.331 327 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 327 E C 1.242 177.916 176.600 0.122 0.000 1.008 327 E CA 0.708 57.189 56.400 0.135 0.000 0.843 327 E CB -0.605 29.184 29.700 0.149 0.000 0.761 327 E HN 0.348 nan 8.360 nan 0.000 0.507 328 L N -0.095 121.212 121.223 0.139 0.000 2.818 328 L HA 0.365 4.705 4.340 -0.000 0.000 0.243 328 L C 0.538 177.461 176.870 0.089 0.000 1.185 328 L CA -0.232 54.674 54.840 0.110 0.000 0.988 328 L CB 0.358 42.488 42.059 0.119 0.000 1.292 328 L HN 0.163 nan 8.230 nan 0.000 0.519 329 G N 0.954 109.805 108.800 0.086 0.000 2.617 329 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 329 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 329 G C -3.231 171.707 174.900 0.064 0.000 1.214 329 G CA -1.105 44.036 45.100 0.068 0.000 0.796 329 G HN -0.120 nan 8.290 nan 0.000 0.654 330 P HA 0.642 nan 4.420 nan 0.000 0.284 330 P C 0.101 177.423 177.300 0.037 0.000 1.258 330 P CA -0.591 62.531 63.100 0.037 0.000 0.824 330 P CB 1.117 32.831 31.700 0.022 0.000 1.038 331 I N 1.277 121.867 120.570 0.033 0.000 2.488 331 I HA 0.314 4.483 4.170 -0.000 0.000 0.299 331 I C 0.749 176.880 176.117 0.023 0.000 0.984 331 I CA -0.936 60.383 61.300 0.033 0.000 1.250 331 I CB 1.112 39.137 38.000 0.041 0.000 1.389 331 I HN 0.115 nan 8.210 nan 0.000 0.488 332 K N 4.906 125.321 120.400 0.025 0.000 2.300 332 K HA 0.720 5.040 4.320 -0.000 0.000 0.264 332 K C -0.645 175.967 176.600 0.020 0.000 1.083 332 K CA -0.175 56.123 56.287 0.019 0.000 0.958 332 K CB 1.110 33.621 32.500 0.018 0.000 1.318 332 K HN 0.778 nan 8.250 nan 0.000 0.448 333 A N 0.000 122.830 122.820 0.017 0.000 2.254 333 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 333 A CA 0.000 nan 52.037 nan 0.000 0.836 333 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486